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

• ChemBase编号: 826793
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H21N5O/c1-10-8-11(2)19-15-14(10)16(18-9-17-15)21-6-4-13(5-7-21)20-12(3)22/h8-9,13H,4-7H2,1-3H3,(H,20,22)
• InChIKey: IDPCMDCUZIARJL-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-4-yl)acetamide
• IUPAC传统名: N-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)acetamide
• 别名: N-[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.295469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90133464
• LogD (pH = 7.4): 0.9096055
• Log P: 0.909712
• 摩尔折射率: 87.4168 cm^3
• 极化性: 32.520374 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.7
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2