N-benzyl-3-[(3,4-dimethylpiperazin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 376250
• 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(N(CC1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC1CN(CCN1C)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5O/c1-18-15-27(14-13-25(18)2)17-20-22(24-21-11-7-8-12-28(20)21)23(29)26(3)16-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3
• InChIKey: VSKYVHVYBJDLOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(3,4-dimethylpiperazin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-[(3,4-dimethylpiperazin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-[(3,4-dimethylpiperazin-1-yl)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): -0.34460112
• LogD (pH = 7.4): 1.4306959
• Log P: 2.2929578
• 摩尔折射率: 117.9379 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.87
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5