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

• ChemBase编号: 587342
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1ncnc2c1c(C)cc(n2)C)O)C
• InChI: InChI=1S/C19H28N4O/c1-12(2)9-16(24)15-5-7-23(8-6-15)19-17-13(3)10-14(4)22-18(17)20-11-21-19/h10-12,15-16,24H,5-9H2,1-4H3
• InChIKey: SFKUDXCKAISXMZ-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-methylbutan-1-ol
• IUPAC传统名: 1-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-3-methylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 14.938642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3206449
• LogD (pH = 7.4): 3.3289266
• Log P: 3.3290331
• 摩尔折射率: 99.2259 cm^3
• 极化性: 37.456825 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.7
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4