2-({[2-(benzylamino)pyrimidin-5-yl]methyl}[(4-fluorophenyl)methyl]amino)butan-1-ol

• ChemBase编号: 518005
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(ncc(CN(Cc2ccc(F)cc2)C(CO)CC)cn1)NCc1ccccc1
• Canonical SMILES: CCC(N(Cc1ccc(cc1)F)Cc1cnc(nc1)NCc1ccccc1)CO
• InChI: InChI=1S/C23H27FN4O/c1-2-22(17-29)28(15-19-8-10-21(24)11-9-19)16-20-13-26-23(27-14-20)25-12-18-6-4-3-5-7-18/h3-11,13-14,22,29H,2,12,15-17H2,1H3,(H,25,26,27)
• InChIKey: XPMJGADOISTGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(benzylamino)pyrimidin-5-yl]methyl}[(4-fluorophenyl)methyl]amino)butan-1-ol
• IUPAC传统名: 2-({[2-(benzylamino)pyrimidin-5-yl]methyl}[(4-fluorophenyl)methyl]amino)butan-1-ol
• 别名: 2-[{[2-(benzylamino)pyrimidin-5-yl]methyl}(4-fluorobenzyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.502144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5624624
• LogD (pH = 7.4): 3.3206284
• Log P: 3.98334
• 摩尔折射率: 116.0815 cm^3
• 极化性: 43.543705 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.45
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 10