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

• ChemBase编号: 658067
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)c1ncnc2c1c(C)cc(n2)C)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-16-14-17(2)26-22-21(16)23(25-15-24-22)27-12-10-19(11-13-27)20(28)9-8-18-6-4-3-5-7-18/h3-7,14-15,19-20,28H,8-13H2,1-2H3
• InChIKey: VOXPWQISSSRYRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1674294
• LogD (pH = 7.4): 4.175711
• Log P: 4.175818
• 摩尔折射率: 114.7723 cm^3
• 极化性: 43.303635 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.61
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5