5-butyl-4-(3-methoxypyrrolidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 843154
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CC(CC1)OC
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(C1)OC)N
• InChI: InChI=1S/C14H24N4O/c1-4-5-6-12-10(2)16-14(15)17-13(12)18-8-7-11(9-18)19-3/h11H,4-9H2,1-3H3,(H2,15,16,17)
• InChIKey: PTJIJMDEGJNMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(3-methoxypyrrolidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-(3-methoxypyrrolidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 5-butyl-4-(3-methoxypyrrolidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.718931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72329384
• LogD (pH = 7.4): 2.0020123
• Log P: 2.4818208
• 摩尔折射率: 79.1566 cm^3
• 极化性: 29.039227 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.4
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5