1-(2-chlorophenyl)-4-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)pyrrolidin-2-one

• ChemBase编号: 430507
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: N1(C(=O)CC(Nc2nc(nc3c2cccn3)C)C1)c1c(Cl)cccc1
• Canonical SMILES: Cc1nc(NC2CC(=O)N(C2)c2ccccc2Cl)c2c(n1)nccc2
• InChI: InChI=1S/C18H16ClN5O/c1-11-21-17-13(5-4-8-20-17)18(22-11)23-12-9-16(25)24(10-12)15-7-3-2-6-14(15)19/h2-8,12H,9-10H2,1H3,(H,20,21,22,23)
• InChIKey: JHKCKHJXHQKCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• 别名: 1-(2-chlorophenyl)-4-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.015902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7765424
• LogD (pH = 7.4): 2.776608
• Log P: 2.7766087
• 摩尔折射率: 98.0313 cm^3
• 极化性: 36.700832 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.76
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3