N-butyl-3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 336637
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1ccc(cc1)CC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1ccc(cc1)CC)C)cccc2)C
• InChI: InChI=1S/C24H32N4O/c1-5-7-15-27(4)24(29)23-21(28-16-9-8-10-22(28)25-23)18-26(3)17-20-13-11-19(6-2)12-14-20/h8-14,16H,5-7,15,17-18H2,1-4H3
• InChIKey: IXIKRMJJUSNEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[(4-ethylbenzyl)(methyl)amino]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: 0
• LogD (pH = 5.5): 2.1649106
• LogD (pH = 7.4): 3.8595977
• Log P: 4.3111525
• 摩尔折射率: 120.9848 cm^3
• 极化性: 45.59628 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.63
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6