N-{[2-(diethylamino)pyridin-3-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 463524
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cn2c(n1)nccc2)CC
• InChI: InChI=1S/C17H20N6O/c1-3-22(4-2)15-13(7-5-8-18-15)11-20-16(24)14-12-23-10-6-9-19-17(23)21-14/h5-10,12H,3-4,11H2,1-2H3,(H,20,24)
• InChIKey: AOPVINGMEGAOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.375425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48856363
• LogD (pH = 7.4): 1.1656647
• Log P: 1.1903796
• 摩尔折射率: 95.0877 cm^3
• 极化性: 34.297638 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.96
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3