4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)butan-1-ol

• ChemBase编号: 594261
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCCO)CC
• Canonical SMILES: OCCCCNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C14H22N4O/c1-4-12-9-13(15-7-5-6-8-19)18-14(16-12)10(2)11(3)17-18/h9,15,19H,4-8H2,1-3H3
• InChIKey: WYVCZZFLDOVEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)butan-1-ol
• IUPAC传统名: 4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)butan-1-ol
• 别名: 4-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-butanol

理论计算性质

JChem

• Acid pKa: 15.972558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5786353
• LogD (pH = 7.4): 1.5789557
• Log P: 1.5789597
• 摩尔折射率: 87.8741 cm^3
• 极化性: 28.636398 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: 2.36
• LOG S: -3.13
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6