1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 543831
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2nc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H21N5O3/c1-11-9-18-22(10-11)17(16(24)25)4-6-21(7-5-17)15(23)14-8-12(2)19-13(3)20-14/h8-10H,4-7H2,1-3H3,(H,24,25)
• InChIKey: RMYSBYANQKIVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2079794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7255696
• LogD (pH = 7.4): -2.8866942
• Log P: 0.3003926
• 摩尔折射率: 102.028 cm^3
• 极化性: 33.99441 Å^3
• 极化表面积: 101.21 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: 0.37
• LOG S: -2.02
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3