4-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one

• ChemBase编号: 702319
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC1CC(=O)N(C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)Nc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O4S/c1-11-18-9-15(26(3,23)24)17(19-11)20-12-8-16(22)21(10-12)13-4-6-14(25-2)7-5-13/h4-7,9,12H,8,10H2,1-3H3,(H,18,19,20)
• InChIKey: VMMBGTZORYMATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]-1-(4-methoxyphenyl)pyrrolidin-2-one
• 别名: 1-(4-methoxyphenyl)-4-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.401337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.33095616
• LogD (pH = 7.4): 0.33123338
• Log P: 0.33123696
• 摩尔折射率: 98.1992 cm^3
• 极化性: 37.444958 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.77
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5