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

• ChemBase编号: 668365
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1(O)CCCCC1)C
• Canonical SMILES: Cc1cc(NCC2(O)CCCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H24N4O/c1-11-9-14(17-10-16(21)7-5-4-6-8-16)20-15(18-11)12(2)13(3)19-20/h9,17,21H,4-8,10H2,1-3H3
• InChIKey: KCGBJJZKTNUTRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0238135
• LogD (pH = 7.4): 2.0241365
• Log P: 2.0241408
• 摩尔折射率: 94.641 cm^3
• 极化性: 31.590502 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.82
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3