N-benzyl-N-methyl-3-[(2-methylpyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 532152
• 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)CN1C(CCC1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC1CCCN1Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O/c1-17-9-8-13-25(17)16-19-21(23-20-12-6-7-14-26(19)20)22(27)24(2)15-18-10-4-3-5-11-18/h3-7,10-12,14,17H,8-9,13,15-16H2,1-2H3
• InChIKey: RNOYQCLNFYGCEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21174598
• LogD (pH = 7.4): 1.986132
• Log P: 2.8516357
• 摩尔折射率: 109.4288 cm^3
• 极化性: 41.25295 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 2.22
• LOG S: -3.74
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5