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

• ChemBase编号: 538346
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC(=C)C)CC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CC(=C)C
• InChI: InChI=1S/C25H32N4O/c1-6-28(17-19(2)3)18-22-23(26-24-20(4)11-10-15-29(22)24)25(30)27(5)16-14-21-12-8-7-9-13-21/h7-13,15H,2,6,14,16-18H2,1,3-5H3
• InChIKey: ZKSSOBXODNCASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[ethyl(2-methyl-2-propen-1-yl)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): 1.7427211
• LogD (pH = 7.4): 3.5011055
• Log P: 4.162765
• 摩尔折射率: 125.4585 cm^3
• 极化性: 47.20673 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: 4.15
• LOG S: -4.01
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8