N-{[4-(aminomethyl)phenyl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 427955
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C16H17N5O/c1-11-14(21-8-2-7-18-16(21)20-11)15(22)19-10-13-5-3-12(9-17)4-6-13/h2-8H,9-10,17H2,1H3,(H,19,22)
• InChIKey: BGXPJOMWKARYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[4-(aminomethyl)benzyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.779895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2046373
• LogD (pH = 7.4): -2.264449
• Log P: -0.2167759
• 摩尔折射率: 86.3197 cm^3
• 极化性: 31.809557 Å^3
• 极化表面积: 85.31 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.11
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4