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

• ChemBase编号: 322170
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: N1(C(=O)CC(Nc2nc(ncc2C)N)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(CC1=O)Nc1nc(N)ncc1C
• InChI: InChI=1S/C15H16ClN5O/c1-9-7-18-15(17)20-14(9)19-11-6-13(22)21(8-11)12-4-2-10(16)3-5-12/h2-5,7,11H,6,8H2,1H3,(H3,17,18,19,20)
• InChIKey: PJNXGXDAAHSCTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.599356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71743
• LogD (pH = 7.4): 1.7936373
• Log P: 1.9859034
• 摩尔折射率: 87.6004 cm^3
• 极化性: 31.907965 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.46
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3