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

• ChemBase编号: 316072
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12c(N3CC(CNC(=O)C)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H23N5O/c1-11-7-12(2)21-16-15(11)17(20-10-19-16)22-6-4-5-14(9-22)8-18-13(3)23/h7,10,14H,4-6,8-9H2,1-3H3,(H,18,23)
• InChIKey: XUWXLZBIVHARNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4035177
• LogD (pH = 7.4): 1.4117633
• Log P: 1.4118695
• 摩尔折射率: 92.136 cm^3
• 极化性: 34.36071 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: 0.35
• LOG S: -3.09
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3