1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 517029
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(C(=O)N)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H22N4O/c1-3-4-12-16-10(2)9-13(17-12)18-7-5-11(6-8-18)14(15)19/h9,11H,3-8H2,1-2H3,(H2,15,19)
• InChIKey: MKOUPHSAMZGFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxamide
• 别名: 1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.800538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6222515
• LogD (pH = 7.4): 1.8212224
• Log P: 1.9195275
• 摩尔折射率: 76.1123 cm^3
• 极化性: 28.419672 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: 1.41
• LOG S: -2.31
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4