4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Thuốc Gốc
Small Molecule
CTHH: C17H15N9
PTK: 345.3613
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
345.3613
Monoisotopic mass
345.145041525
InChI
InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
InChI Key
InChIKey=IWUUKHQIKFHWIW-UHFFFAOYSA-N
IUPAC Name
4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
Traditional IUPAC Name
4-{[2-(3H-imidazol-4-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES
N#CC1=C2N=C(NC3=CC=CC=C3)N=C(NCCC3=CN=CN3)N2N=C1
Độ hòa tan
5.91e-02 g/l
logP
1.68
logS
-3.8
pKa (strongest acidic)
11.85
pKa (Strongest Basic)
7.29
PSA
119.61 Å2
Refractivity
109.08 m3·mol-1
Polarizability
35.43 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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