Tìm theo
[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
Thuốc Gốc
Small Molecule
CTHH: C22H19N7
PTK: 381.4332
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H19N7
Phân tử khối
381.4332
Monoisotopic mass
381.170193643
InChI
InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)
InChI Key
InChIKey=NVMCVWOODOWOLT-UHFFFAOYSA-N
IUPAC Name
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
Traditional IUPAC Name
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
SMILES
N#CCC1=CC=C(NC2=NC3=CC=CC=C3C(NC3=NNC(=C3)C3CC3)=N2)C=C1
Độ hòa tan
2.11e-02 g/l
logP
4.8
logS
-4.3
pKa (strongest acidic)
12
pKa (Strongest Basic)
4.32
PSA
102.31 Å2
Refractivity
112.66 m3·mol-1
Polarizability
42.16 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB07966
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=16040294
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444437
ChemSpider
http://www.chemspider.com/Chemical-Structure.10748004.html
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