4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid

• ChemBase编号: 386554
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C16H19N5O2/c1-10-3-4-12(11(2)19-10)13-5-6-18-16(20-13)21-8-7-17-14(9-21)15(22)23/h3-6,14,17H,7-9H2,1-2H3,(H,22,23)
• InChIKey: OXXAXVLKBFCCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
• 别名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7998199
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8861253
• LogD (pH = 7.4): -1.4222244
• Log P: -1.43334
• 摩尔折射率: 85.4725 cm^3
• 极化性: 33.775562 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 1.73
• LOG S: -5.03
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3