1-(2-methyl-5-propylpyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 528951
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(ncc1CCC)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C19H26N4O/c1-4-5-16-13-20-15(3)22-18(16)23-10-8-19(24,9-11-23)17-7-6-14(2)12-21-17/h6-7,12-13,24H,4-5,8-11H2,1-3H3
• InChIKey: IFQWUQQQOWHLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-propylpyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-methyl-5-propylpyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(2-methyl-5-propylpyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4820836
• LogD (pH = 7.4): 3.228066
• Log P: 3.2492883
• 摩尔折射率: 97.0708 cm^3
• 极化性: 36.439236 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.45
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4