N-benzyl-3-[(cyclopentylamino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 466273
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(n2c(n1)cccc2)CNC1CCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNC1CCCC1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25(16-17-9-3-2-4-10-17)22(27)21-19(15-23-18-11-5-6-12-18)26-14-8-7-13-20(26)24-21/h2-4,7-10,13-14,18,23H,5-6,11-12,15-16H2,1H3
• InChIKey: VOIWDJKYZBXCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(cyclopentylamino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-[(cyclopentylamino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-[(cyclopentylamino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.043716718
• LogD (pH = 7.4): 1.4186394
• Log P: 3.0009172
• 摩尔折射率: 108.5875 cm^3
• 极化性: 41.252975 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 3.04
• LOG S: -4.03
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6