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

• ChemBase编号: 369506
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC=C)CC=C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: C=CCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CC=C
• InChI: InChI=1S/C25H30N4O/c1-5-15-28(16-6-2)19-22-23(26-24-20(3)11-10-17-29(22)24)25(30)27(4)18-14-21-12-8-7-9-13-21/h5-13,17H,1-2,14-16,18-19H2,3-4H3
• InChIKey: LKRHYHYGIFHIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[bis(prop-2-en-1-yl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[bis(prop-2-en-1-yl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-[(diallylamino)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): 2.723053
• LogD (pH = 7.4): 4.129264
• Log P: 4.2938457
• 摩尔折射率: 125.5906 cm^3
• 极化性: 46.96993 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.39
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 10