2-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-N-methylacetamide

• ChemBase编号: 348306
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H23N5O/c1-11-8-12(2)21-16-15(11)17(20-10-19-16)22-6-4-13(5-7-22)9-14(23)18-3/h8,10,13H,4-7,9H2,1-3H3,(H,18,23)
• InChIKey: VLKDHNYSIXSHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-N-methylacetamide
• 别名: 2-[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.458916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5497444
• LogD (pH = 7.4): 1.5580266
• Log P: 1.5581332
• 摩尔折射率: 92.2671 cm^3
• 极化性: 34.360714 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: 0.37
• LOG S: -1.8
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3