5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 540159
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-2-14-12-24-25-18(14)16-6-4-8-26(13-16)20(27)17-10-22-19(23-11-17)15-5-3-7-21-9-15/h3,5,7,9-12,16H,2,4,6,8,13H2,1H3,(H,24,25)
• InChIKey: KUKOYLCXMVOVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7402421
• LogD (pH = 7.4): 1.7485862
• Log P: 1.7486938
• 摩尔折射率: 114.8192 cm^3
• 极化性: 39.24314 Å^3
• 极化表面积: 87.66 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: 1.11
• LOG S: -2.79
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4