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

• ChemBase编号: 793139
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC=C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: C=CCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C23H28N4O/c1-5-14-25(3)17-20-21(24-22-18(2)10-9-15-27(20)22)23(28)26(4)16-13-19-11-7-6-8-12-19/h5-12,15H,1,13-14,16-17H2,2-4H3
• InChIKey: OBYWXMIKONPLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-{[methyl(prop-2-en-1-yl)amino]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-{[methyl(prop-2-en-1-yl)amino]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[allyl(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): 1.6717354
• LogD (pH = 7.4): 3.263893
• Log P: 3.5625956
• 摩尔折射率: 116.4279 cm^3
• 极化性: 43.516613 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.83
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8