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

• ChemBase编号: 536109
• 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)NCc1c(Cn3nccc3)cccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H21N7O/c1-2-27-18-17(25-20(27)21)10-16(12-22-18)19(28)23-11-14-6-3-4-7-15(14)13-26-9-5-8-24-26/h3-10,12H,2,11,13H2,1H3,(H2,21,25)(H,23,28)
• InChIKey: LMFHNNRNEOCEMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7604463
• LogD (pH = 7.4): 1.7957537
• Log P: 1.7962244
• 摩尔折射率: 118.6869 cm^3
• 极化性: 40.257454 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: 1.02
• LOG S: -3.75
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6