1-[2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]cyclopentan-1-ol

• ChemBase编号: 594686
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCC1(O)CCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCC1(O)CCCC1
• InChI: InChI=1S/C16H22N4O/c1-11-9-12(2)20-15-13(11)14(18-10-19-15)17-8-7-16(21)5-3-4-6-16/h9-10,21H,3-8H2,1-2H3,(H,17,18,19,20)
• InChIKey: LVHPPXXCPUUQCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8816727
• LogD (pH = 7.4): 1.8926089
• Log P: 1.8927501
• 摩尔折射率: 85.8169 cm^3
• 极化性: 31.929136 Å^3
• 极化表面积: 70.93 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: 2
• Log P: 1.83
• LOG S: -2.85
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4