2-[4-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 475408
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C18H28N6O/c1-15-14-18(24-17(20-15)2-5-19-24)23-6-3-16(4-7-23)22-10-8-21(9-11-22)12-13-25/h2,5,14,16,25H,3-4,6-13H2,1H3
• InChIKey: IRDIETGKEQQUJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7643104
• LogD (pH = 7.4): -1.0249119
• Log P: 0.16550136
• 摩尔折射率: 109.8405 cm^3
• 极化性: 37.759663 Å^3
• 极化表面积: 60.14 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.89
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4