2-{1-[(2-fluorophenyl)methyl]-4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 692626
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1c(N2CC(N(Cc3c(F)cccc3)CC2)CCO)nccc1NC(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C20H28FN5O/c1-15(2)23-19-7-9-22-20(24-19)26-11-10-25(17(14-26)8-12-27)13-16-5-3-4-6-18(16)21/h3-7,9,15,17,27H,8,10-14H2,1-2H3,(H,22,23,24)
• InChIKey: BIIBKUPFGWTNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[4-(isopropylamino)pyrimidin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[4-(isopropylamino)-2-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9814133
• LogD (pH = 7.4): 2.6873555
• Log P: 2.8211033
• 摩尔折射率: 108.4786 cm^3
• 极化性: 39.89879 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.15
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7