4-(4-methyl-1H-pyrazol-1-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 471999
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1cnc(nc1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C20H22N6O2/c1-15-10-24-26(13-15)20(19(27)28)5-8-25(9-6-20)14-16-11-22-18(23-12-16)17-4-2-3-7-21-17/h2-4,7,10-13H,5-6,8-9,14H2,1H3,(H,27,28)
• InChIKey: ZAIQTVGLLRSTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.138724
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2167135
• LogD (pH = 7.4): -1.2571598
• Log P: -1.2169044
• 摩尔折射率: 125.7372 cm^3
• 极化性: 40.29405 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.21
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5