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

• ChemBase编号: 578925
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1cn(nc1)c1ccccc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H21N7O/c1-3-26-18-17(24-20(26)21)9-15(11-22-18)19(28)25(2)12-14-10-23-27(13-14)16-7-5-4-6-8-16/h4-11,13H,3,12H2,1-2H3,(H2,21,24)
• InChIKey: MCDBVODNVPINHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9177496
• LogD (pH = 7.4): 1.952917
• Log P: 1.9533857
• 摩尔折射率: 108.4293 cm^3
• 极化性: 41.011196 Å^3
• 极化表面积: 94.86 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: 1
• Log P: 0.73
• LOG S: -2.93
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5