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

• ChemBase编号: 722648
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(n2c(n1)c(ccc2)C)CNC(C1CC1)C1CC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNC(C1CC1)C1CC1)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-18-7-6-15-30-22(17-27-23(20-10-11-20)21-12-13-21)24(28-25(18)30)26(31)29(2)16-14-19-8-4-3-5-9-19/h3-9,15,20-21,23,27H,10-14,16-17H2,1-2H3
• InChIKey: SVOSHLBSRBIMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(dicyclopropylmethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[(dicyclopropylmethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[(dicyclopropylmethyl)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: 1
• LogD (pH = 5.5): 0.9526973
• LogD (pH = 7.4): 2.2654128
• Log P: 4.0692196
• 摩尔折射率: 125.5247 cm^3
• 极化性: 47.819702 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 3.71
• LOG S: -5.38
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 9