2-{1-[(3,4-difluorophenyl)methyl]-4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 363015
• 分子式: C20H27F2N5O
• 平均质量: 391.4580864
• 单一同位素质量: 391.21836695
• SMILES: n1c(N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)nccc1NC(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C20H27F2N5O/c1-14(2)24-19-5-7-23-20(25-19)27-9-8-26(16(13-27)6-10-28)12-15-3-4-17(21)18(22)11-15/h3-5,7,11,14,16,28H,6,8-10,12-13H2,1-2H3,(H,23,24,25)
• InChIKey: WTWFKEWOEJQAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[4-(isopropylamino)pyrimidin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[4-(isopropylamino)-2-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

Provided by Chembridge

• Log P: 3.75
• LOG S: -4.25
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 108.695 cm^3
• 极化性: 39.60214 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
• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.341879
• LogD (pH = 7.4): 2.8937693
• Log P: 2.9638054