4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-propylpyrrolidin-2-one

• ChemBase编号: 719701
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H24N4O/c1-3-7-20-10-13(9-15(20)21)18-16-17-11(2)8-14(19-16)12-5-4-6-12/h8,12-13H,3-7,9-10H2,1-2H3,(H,17,18,19)
• InChIKey: MUXAILXPXFSXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-propylpyrrolidin-2-one
• IUPAC传统名: 4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-propylpyrrolidin-2-one
• 别名: 4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-propylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.578332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7316263
• LogD (pH = 7.4): 1.8102795
• Log P: 1.8113829
• 摩尔折射率: 83.4187 cm^3
• 极化性: 31.375366 Å^3
• 极化表面积: 58.12 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: 2.36
• LOG S: -3.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5