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

• ChemBase编号: 579537
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CC1)CCO)CC
• Canonical SMILES: OCCN1CCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H25N5O/c1-4-14-11-15(20-7-5-19(6-8-20)9-10-22)21-16(17-14)12(2)13(3)18-21/h11,22H,4-10H2,1-3H3
• InChIKey: MAHZANHLMNHBJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37450334
• LogD (pH = 7.4): 1.2015854
• Log P: 1.4840226
• 摩尔折射率: 98.649 cm^3
• 极化性: 33.117794 Å^3
• 极化表面积: 56.9 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: 1
• Log P: 2.04
• LOG S: -2.15
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4