2-[1-(furan-3-ylmethyl)-4-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 548322
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c2nc(N3CC(N(Cc4cocc4)CC3)CCO)ncc2C)n(ncc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)c1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C20H26N6O2/c1-15-11-21-20(23-19(15)18-3-6-22-24(18)2)26-8-7-25(17(13-26)4-9-27)12-16-5-10-28-14-16/h3,5-6,10-11,14,17,27H,4,7-9,12-13H2,1-2H3
• InChIKey: ALZCZLLKIYLWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(3-furylmethyl)-4-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11522671
• LogD (pH = 7.4): 1.63702
• Log P: 1.8723866
• 摩尔折射率: 119.6872 cm^3
• 极化性: 41.723553 Å^3
• 极化表面积: 83.45 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.01
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 6