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

• ChemBase编号: 428663
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H19N5O/c1-10-7-11(2)19-15-13(10)14(17-9-18-15)16-8-12(21)20-5-3-4-6-20/h7,9H,3-6,8H2,1-2H3,(H,16,17,18,19)
• InChIKey: FTBNZOXRJFWIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-1-(pyrrolidin-1-yl)ethanone
• 别名: 5,7-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.833624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7588935
• LogD (pH = 7.4): 0.7684884
• Log P: 0.76861215
• 摩尔折射率: 83.5976 cm^3
• 极化性: 30.680933 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: 0.73
• LOG S: -1.91
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3