N-benzyl-3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 375364
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CC1)N(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCN(C1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C23H29N5O/c1-25(2)19-12-14-27(16-19)17-20-22(24-21-11-7-8-13-28(20)21)23(29)26(3)15-18-9-5-4-6-10-18/h4-11,13,19H,12,14-17H2,1-3H3
• InChIKey: QBCMJADMQMACOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[3-(dimethylamino)-1-pyrrolidinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.410229
• LogD (pH = 7.4): -0.06770279
• Log P: 1.9961096
• 摩尔折射率: 118.0547 cm^3
• 极化性: 44.621937 Å^3
• 极化表面积: 44.09 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -1.58
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5