1-methyl-4-(4-propylpyrimidine-5-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 385181
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)c2c(ncnc2)CCC)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H20N4O3/c1-3-4-11-10(7-15-9-16-11)13(19)18-6-5-17(2)12(8-18)14(20)21/h7,9,12H,3-6,8H2,1-2H3,(H,20,21)
• InChIKey: HOXYWQIPCDCSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-propylpyrimidine-5-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(4-propylpyrimidine-5-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(4-propylpyrimidin-5-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.3375326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.54022
• LogD (pH = 7.4): -2.8458202
• Log P: -2.5343275
• 摩尔折射率: 77.2935 cm^3
• 极化性: 29.25065 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -4.34
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4