2-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-phenylcycloprop-2-ene-1-carboxamide

• ChemBase编号: 409379
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: C1(=C(C1C(=O)NCc1n2c(nc1)c(ccc2)C)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1c1ccccc1)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C20H19N3O/c1-13-7-6-10-23-16(11-21-19(13)23)12-22-20(24)18-14(2)17(18)15-8-4-3-5-9-15/h3-11,18H,12H2,1-2H3,(H,22,24)
• InChIKey: JIHFOKSSHFMNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-phenylcycloprop-2-ene-1-carboxamide
• IUPAC传统名: 2-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-phenylcycloprop-2-ene-1-carboxamide
• 别名: 2-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-phenylcycloprop-2-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1188545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5519965
• LogD (pH = 7.4): 2.2706385
• Log P: 2.3147213
• 摩尔折射率: 95.9471 cm^3
• 极化性: 36.00998 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.86
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4