2-(pyridin-2-yl)-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 461298
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(ncc(CN2CC(c3ncncc3)CCC2)cn1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C19H20N6/c1-2-7-21-18(5-1)19-22-10-15(11-23-19)12-25-9-3-4-16(13-25)17-6-8-20-14-24-17/h1-2,5-8,10-11,14,16H,3-4,9,12-13H2
• InChIKey: RXNGNGYLKRLCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(pyridin-2-yl)-5-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-pyridin-2-yl-5-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.53191906
• LogD (pH = 7.4): 1.2532091
• Log P: 2.0343747
• 摩尔折射率: 107.0452 cm^3
• 极化性: 37.504356 Å^3
• 极化表面积: 67.69 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: 0
• Log P: 0.72
• LOG S: -1.23
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 4