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

• ChemBase编号: 349349
• 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)NCCc1cn(nc1)c1ccccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-2-26-18-17(25-20(26)21)10-15(12-23-18)19(28)22-9-8-14-11-24-27(13-14)16-6-4-3-5-7-16/h3-7,10-13H,2,8-9H2,1H3,(H2,21,25)(H,22,28)
• InChIKey: AWIMGVWPZMTKAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9826692
• LogD (pH = 7.4): 2.0179012
• Log P: 2.0183709
• 摩尔折射率: 108.2876 cm^3
• 极化性: 41.013165 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.75
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6