Tìm theo
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbo
Thuốc Gốc
Small Molecule
CTHH: C19H22N6O3
PTK: 382.4164
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is a solid. This compound belongs to the pyrrolotriazines. These are compounds containing a pyrrolotriazine moiety, which consists of a pyrrole ring fused to a triazine ring. N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is known to target mitogen-activated protein kinase 14.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H22N6O3
Phân tử khối
382.4164
Monoisotopic mass
382.1753386
InChI
InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)
InChI Key
InChIKey=ZZTMFGIGOADCFX-UHFFFAOYSA-N
IUPAC Name
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Traditional IUPAC Name
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILES
CCNC(=O)C1=CN2N=CN=C(NC3=CC(=CC=C3C)C(=O)NOC)C2=C1C
Độ hòa tan
2.00e-02 g/l
logP
2.52
logS
-4.3
pKa (strongest acidic)
12.86
pKa (Strongest Basic)
2.69
PSA
109.65 Å2
Refractivity
117.73 m3·mol-1
Polarizability
41.2 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB06940
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=10134493
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443411
ChemSpider
http://www.chemspider.com/Chemical-Structure.8310006.html
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