4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]benzamide

• ChemBase编号: 503326
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(nc(cc(n1)C)c1ccc(C(=O)N)cc1)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1ccc(cc1)C(=O)N)N1CCCC1
• InChI: InChI=1S/C16H18N4O/c1-11-10-14(12-4-6-13(7-5-12)15(17)21)19-16(18-11)20-8-2-3-9-20/h4-7,10H,2-3,8-9H2,1H3,(H2,17,21)
• InChIKey: KPBBZRBPGJYNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]benzamide
• IUPAC传统名: 4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]benzamide
• 别名: 4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.205262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2276702
• LogD (pH = 7.4): 2.2570608
• Log P: 2.257449
• 摩尔折射率: 83.072 cm^3
• 极化性: 31.862059 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.39
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3