1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidine-4-carbonitrile

• ChemBase编号: 411205
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H17N5/c1-10-7-11(2)19-14-13(10)15(18-9-17-14)20-5-3-12(8-16)4-6-20/h7,9,12H,3-6H2,1-2H3
• InChIKey: XUMFZTKNCKGLKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0023668
• LogD (pH = 7.4): 2.0106406
• Log P: 2.0107472
• 摩尔折射率: 79.9524 cm^3
• 极化性: 29.309916 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.94
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 1