5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 385900
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1([nH]ncc1)C1CN(Cc2cnc(nc2)c2ncccc2)CCC1
• Canonical SMILES: C1CN(Cc2cnc(nc2)c2ccccn2)CC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H20N6/c1-2-7-19-17(5-1)18-20-10-14(11-21-18)12-24-9-3-4-15(13-24)16-6-8-22-23-16/h1-2,5-8,10-11,15H,3-4,9,12-13H2,(H,22,23)
• InChIKey: VHHYEJBCXQQJSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3654995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0257262
• LogD (pH = 7.4): 0.7517449
• Log P: 1.8988953
• 摩尔折射率: 104.4759 cm^3
• 极化性: 36.098724 Å^3
• 极化表面积: 70.59 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: 1.37
• LOG S: -1.7
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4