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

• ChemBase编号: 856881
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C16H18N6O/c1-11-13(22-9-5-8-18-16(22)20-11)15(23)19-10-12-6-4-7-17-14(12)21(2)3/h4-9H,10H2,1-3H3,(H,19,23)
• InChIKey: BRHBEQQSKJPZFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60369474
• LogD (pH = 7.4): 0.113812186
• Log P: 0.14228463
• 摩尔折射率: 90.4315 cm^3
• 极化性: 32.384956 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 1.21
• LOG S: -2.5
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4