4-[(6-methoxypyrimidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 844593
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1ncnc(c1)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c1-26-19-10-18(21-13-22-19)23-16-9-20(25)24(12-16)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,10,13,16H,9,11-12H2,1H3,(H,21,22,23)
• InChIKey: VULQCFHRBSOVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxypyrimidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(6-methoxypyrimidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(6-methoxypyrimidin-4-yl)amino]-1-(1-naphthylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.605639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4251192
• LogD (pH = 7.4): 2.5101528
• Log P: 2.511355
• 摩尔折射率: 101.1699 cm^3
• 极化性: 38.97752 Å^3
• 极化表面积: 67.35 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: 2.96
• LOG S: -4.27
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5