1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 666022
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CC(C(=O)NC)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(C1)C(=O)NC)N
• InChI: InChI=1S/C15H25N5O/c1-4-5-6-12-10(2)18-15(16)19-13(12)20-8-7-11(9-20)14(21)17-3/h11H,4-9H2,1-3H3,(H,17,21)(H2,16,18,19)
• InChIKey: OUSMGYAZQBJGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide
• 别名: 1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5339775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.017594803
• LogD (pH = 7.4): 1.2908124
• Log P: 1.7817774
• 摩尔折射率: 85.8923 cm^3
• 极化性: 31.405285 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5