4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 732528
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H21N5O2/c1-10-6-11(2)19-15-14(10)16(18-9-17-15)20-12-7-13(22)21(8-12)4-5-23-3/h6,9,12H,4-5,7-8H2,1-3H3,(H,17,18,19,20)
• InChIKey: JALZZASDOFBSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.946218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43080094
• LogD (pH = 7.4): 0.4409629
• Log P: 0.44109407
• 摩尔折射率: 89.5007 cm^3
• 极化性: 33.227165 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.78
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5