2-amino-3-ethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 831796
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc(n[nH]1)c1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-2-26-17-16(23-19(26)20)8-13(10-21-17)18(27)22-11-14-9-15(25-24-14)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,20,23)(H,22,27)(H,24,25)
• InChIKey: JAFRXIOVEQBKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.919324
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8653688
• LogD (pH = 7.4): 1.9006811
• Log P: 1.901152
• 摩尔折射率: 103.5 cm^3
• 极化性: 39.849785 Å^3
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.3
• LOG S: -3.23
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5