4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 618568
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(c(C(=O)O)cncn1)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C15H17N5O2/c1-10-17-5-2-13(19-10)11-3-6-20(7-4-11)14-12(15(21)22)8-16-9-18-14/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,21,22)
• InChIKey: QTTOEKRUJKJZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3925176
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.053877093
• LogD (pH = 7.4): -1.5801456
• Log P: 0.19836317
• 摩尔折射率: 82.397 cm^3
• 极化性: 30.027931 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -3.52
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3