7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C17H22N8O
PTK: 354.4096
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H22N8O
Phân tử khối
354.4096
Monoisotopic mass
354.191657366
InChI
InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)
InChI Key
InChIKey=XESUNWBIAADLPI-UHFFFAOYSA-N
IUPAC Name
7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
Traditional IUPAC Name
7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
SMILES
CC(C)(C)C1=NC2=NC(N)=C(C=C2C(NCCC2=CNC=N2)=N1)C(N)=O
Độ hòa tan
4.66e-02 g/l
logP
2.22
logS
-3.9
pKa (strongest acidic)
13.58
pKa (Strongest Basic)
6.7
PSA
148.49 Å2
Refractivity
102.89 m3·mol-1
Polarizability
38.49 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
4
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
PubChem Compound
PubChem Substance
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