2-methyl-6-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)heptan-2-ol

• ChemBase编号: 362098
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(CCCC(O)(C)C)C)C
• Canonical SMILES: CC(Nc1cc(C)nc2n1nc(c2C)C)CCCC(O)(C)C
• InChI: InChI=1S/C17H28N4O/c1-11(8-7-9-17(5,6)22)18-15-10-12(2)19-16-13(3)14(4)20-21(15)16/h10-11,18,22H,7-9H2,1-6H3
• InChIKey: GLXCLWBOQCKNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)heptan-2-ol
• IUPAC传统名: 2-methyl-6-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)heptan-2-ol
• 别名: 2-methyl-6-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.436391
• LogD (pH = 7.4): 2.4367151
• Log P: 2.4367192
• 摩尔折射率: 101.324 cm^3
• 极化性: 34.157665 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.16
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6