1-methyl-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxylic acid

• ChemBase编号: 686409
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C1(CN(c2nc(nc(c2)CCC)C)CCN1C)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H22N4O2/c1-4-5-11-8-13(16-10(2)15-11)18-7-6-17(3)12(9-18)14(19)20/h8,12H,4-7,9H2,1-3H3,(H,19,20)
• InChIKey: XIXMWRJCTMOMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1557165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8944961
• LogD (pH = 7.4): -0.83808696
• Log P: -0.90373087
• 摩尔折射率: 77.7882 cm^3
• 极化性: 29.265823 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.45
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4