N-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 856986
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C15H22N4O/c1-10-8-14(12-4-3-5-12)18-15(16-10)19-7-6-13(9-19)17-11(2)20/h8,12-13H,3-7,9H2,1-2H3,(H,17,20)
• InChIKey: PVTUTWAZJIAJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.404634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2369298
• LogD (pH = 7.4): 1.2929707
• Log P: 1.2937353
• 摩尔折射率: 78.2403 cm^3
• 极化性: 29.536629 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.7
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3