4-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one

• ChemBase编号: 519529
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(nc(nc(c1C)C)N)NC1CC(=O)N(c2cc(Cl)ccc2)C1
• Canonical SMILES: Clc1cccc(c1)N1CC(CC1=O)Nc1nc(N)nc(c1C)C
• InChI: InChI=1S/C16H18ClN5O/c1-9-10(2)19-16(18)21-15(9)20-12-7-14(23)22(8-12)13-5-3-4-11(17)6-13/h3-6,12H,7-8H2,1-2H3,(H3,18,19,20,21)
• InChIKey: OCZUTJJRRXAFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one
• 别名: 4-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.765278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31509262
• LogD (pH = 7.4): 1.5387162
• Log P: 2.1172736
• 摩尔折射率: 92.1919 cm^3
• 极化性: 33.669704 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: 2.97
• LOG S: -3.03
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3