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

• ChemBase编号: 723040
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)CCO)CC
• Canonical SMILES: OCCC1CCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H26N4O/c1-4-15-11-16(20-8-5-14(6-9-20)7-10-22)21-17(18-15)12(2)13(3)19-21/h11,14,22H,4-10H2,1-3H3
• InChIKey: STUUWKPWYIDPBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.471964
• LogD (pH = 7.4): 2.4722764
• Log P: 2.4722803
• 摩尔折射率: 99.5269 cm^3
• 极化性: 33.429546 Å^3
• 极化表面积: 53.66 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.55
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 4