4-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1-(2-phenylethyl)pyrrolidin-2-one

• ChemBase编号: 425422
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2)CCC)C)C1)CCc1ccccc1
• Canonical SMILES: CCCc1cc(NC2CC(=O)N(C2)CCc2ccccc2)nc(n1)C
• InChI: InChI=1S/C20H26N4O/c1-3-7-17-12-19(22-15(2)21-17)23-18-13-20(25)24(14-18)11-10-16-8-5-4-6-9-16/h4-6,8-9,12,18H,3,7,10-11,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: GJXMVUFFYSIOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1-(2-phenylethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1-(2-phenylethyl)pyrrolidin-2-one
• 别名: 4-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1-(2-phenylethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.845192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9218955
• LogD (pH = 7.4): 3.1739173
• Log P: 3.2891936
• 摩尔折射率: 101.1418 cm^3
• 极化性: 38.008167 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.59
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7