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

• ChemBase编号: 735703
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H23N5O2/c1-11-6-12(2)21-17-15(11)16(19-10-20-17)18-8-13-7-14(23)22(9-13)4-5-24-3/h6,10,13H,4-5,7-9H2,1-3H3,(H,18,19,20,21)
• InChIKey: AAORAIXJWGCKFC-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)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-{[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]methyl}-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.850557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31890053
• LogD (pH = 7.4): 0.32980037
• Log P: 0.32994115
• 摩尔折射率: 94.5947 cm^3
• 极化性: 35.06449 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.15
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6