3-{[(dicyclopropylmethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 498822
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(C(C1CC1)C1CC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C27H34N4O/c1-19-8-7-16-31-23(18-30(3)25(21-11-12-21)22-13-14-22)24(28-26(19)31)27(32)29(2)17-15-20-9-5-4-6-10-20/h4-10,16,21-22,25H,11-15,17-18H2,1-3H3
• InChIKey: PDSKSQGQNWLXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(dicyclopropylmethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[(dicyclopropylmethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[(dicyclopropylmethyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)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): 1.1852179
• LogD (pH = 7.4): 2.7065978
• Log P: 4.452267
• 摩尔折射率: 130.8194 cm^3
• 极化性: 49.66409 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: 4.17
• LOG S: -4.06
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 9