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

• ChemBase编号: 852998
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1(CC1)c1ccc(cc1)Cl)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN5O/c1-2-25-16-15(24-18(25)21)9-12(10-22-16)17(26)23-11-19(7-8-19)13-3-5-14(20)6-4-13/h3-6,9-10H,2,7-8,11H2,1H3,(H2,21,24)(H,23,26)
• InChIKey: XVYPTQIXLDBDFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7801836
• LogD (pH = 7.4): 2.8153756
• Log P: 2.8158448
• 摩尔折射率: 101.7982 cm^3
• 极化性: 38.762516 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -5.06
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5