2-{1-[(3,4-difluorophenyl)methyl]-4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 568439
• 分子式: C20H27F2N5O
• 平均质量: 391.4580864
• 单一同位素质量: 391.21836695
• SMILES: N1(c2cc(ncn2)NC(C)C)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C20H27F2N5O/c1-14(2)25-19-10-20(24-13-23-19)27-7-6-26(16(12-27)5-8-28)11-15-3-4-17(21)18(22)9-15/h3-4,9-10,13-14,16,28H,5-8,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: ZYKWMPLCJPNFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[6-(isopropylamino)pyrimidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[6-(isopropylamino)-4-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8845002
• LogD (pH = 7.4): 2.7371504
• Log P: 2.8794768
• 摩尔折射率: 109.0625 cm^3
• 极化性: 39.598034 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: 3.35
• LOG S: -3.91
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7