1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 344877
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-3-6-16-19-15(2)13-17(20-16)22-11-7-18(23,8-12-22)14-21-9-4-5-10-21/h13,23H,3-12,14H2,1-2H3
• InChIKey: LNOMBBVMJMRSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(6-methyl-2-propylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.3288355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6486475
• LogD (pH = 7.4): -0.43457162
• Log P: 2.175887
• 摩尔折射率: 95.0822 cm^3
• 极化性: 35.988068 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.87
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5