N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 604528
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CC(NC(=O)c2c(nc(nc2)C(C)C)C)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-11(2)16-19-8-14(12(3)20-16)17(24)21-13-7-15(23)22(9-13)10-18(4,5)6/h8,11,13H,7,9-10H2,1-6H3,(H,21,24)
• InChIKey: TWPFVXJXSNMBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.656942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8936777
• LogD (pH = 7.4): 1.8937924
• Log P: 1.8937941
• 摩尔折射率: 93.3578 cm^3
• 极化性: 35.655315 Å^3
• 极化表面积: 75.19 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: 1.45
• LOG S: -2.86
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5