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

• ChemBase编号: 854064
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(nc(c2)C)N2CCCC2)CC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H24N6O2/c1-14-13-15(21-17(20-14)23-8-2-3-9-23)22-11-5-18(6-12-22,16(25)26)24-10-4-7-19-24/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,25,26)
• InChIKey: DXLKAPMFMBPWPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3259647
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.14620665
• LogD (pH = 7.4): -0.32790706
• Log P: -0.140663
• 摩尔折射率: 110.5203 cm^3
• 极化性: 36.496323 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.33
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4