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

• ChemBase编号: 491132
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1ccc(N3C(=O)CCC3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H22N6O2/c1-2-25-18-16(24-20(25)21)10-14(12-22-18)19(28)23-11-13-5-7-15(8-6-13)26-9-3-4-17(26)27/h5-8,10,12H,2-4,9,11H2,1H3,(H2,21,24)(H,23,28)
• InChIKey: NJQISIJVIXCBPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.345204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9370157
• LogD (pH = 7.4): 0.97220147
• Log P: 0.97267056
• 摩尔折射率: 106.0451 cm^3
• 极化性: 39.9378 Å^3
• 极化表面积: 106.14 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: 2
• Log P: 0.47
• LOG S: -2.92
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5