2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 529226
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)c1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C18H26N6O/c1-12(2)21-15(25)10-23-5-7-24(8-6-23)18-16-13(3)9-14(4)22-17(16)19-11-20-18/h9,11-12H,5-8,10H2,1-4H3,(H,21,25)
• InChIKey: HGFRDAQBRDPKLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5609846
• LogD (pH = 7.4): 1.3641746
• Log P: 1.3949069
• 摩尔折射率: 100.6122 cm^3
• 极化性: 37.729107 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.81
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4