4-(1H-imidazol-1-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase编号: 379151
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nc(nc(c1)N1CCC(n2cncc2)(C(=O)O)CC1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CCC(CC1)(C(=O)O)n1ccnc1
• InChI: InChI=1S/C17H19N7O2/c1-13-20-14(11-15(21-13)24-7-2-5-19-24)22-8-3-17(4-9-22,16(25)26)23-10-6-18-12-23/h2,5-7,10-12H,3-4,8-9H2,1H3,(H,25,26)
• InChIKey: FLDXIIHKICZOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3461914
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.75202066
• LogD (pH = 7.4): -0.3813733
• Log P: -0.184401
• 摩尔折射率: 96.2609 cm^3
• 极化性: 35.15636 Å^3
• 极化表面积: 101.96 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: 0.84
• LOG S: -2.1
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4