1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 408068
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(N2CC(C(=O)N)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C14H22N4O/c1-3-5-11-8-16-10(2)17-14(11)18-7-4-6-12(9-18)13(15)19/h8,12H,3-7,9H2,1-2H3,(H2,15,19)
• InChIKey: AMMVHFNNFGSLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxamide
• 别名: 1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.05727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4859127
• LogD (pH = 7.4): 2.116469
• Log P: 2.1358154
• 摩尔折射率: 76.3821 cm^3
• 极化性: 28.420877 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.92
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4