4-[(5-acetyl-4-methylpyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one

• ChemBase编号: 317797
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: N1(C(=O)CC(C1)Nc1nc(c(cn1)C(=O)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(CC1=O)Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C17H17ClN4O2/c1-10-15(11(2)23)8-19-17(20-10)21-13-7-16(24)22(9-13)14-5-3-4-12(18)6-14/h3-6,8,13H,7,9H2,1-2H3,(H,19,20,21)
• InChIKey: SDRSDBKQQHADNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-acetyl-4-methylpyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(5-acetyl-4-methylpyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one
• 别名: 4-[(5-acetyl-4-methylpyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.838732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3941091
• LogD (pH = 7.4): 1.3959445
• Log P: 1.3959681
• 摩尔折射率: 92.5396 cm^3
• 极化性: 34.52095 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.17
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4