3-[benzyl({[2-(ethylamino)pyrimidin-5-yl]methyl})amino]-2-methylpropan-1-ol

• ChemBase编号: 452251
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(ncc(CN(CC(CO)C)Cc2ccccc2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN(Cc1ccccc1)CC(CO)C
• InChI: InChI=1S/C18H26N4O/c1-3-19-18-20-9-17(10-21-18)13-22(11-15(2)14-23)12-16-7-5-4-6-8-16/h4-10,15,23H,3,11-14H2,1-2H3,(H,19,20,21)
• InChIKey: NTPVXNNYQFSKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[benzyl({[2-(ethylamino)pyrimidin-5-yl]methyl})amino]-2-methylpropan-1-ol
• IUPAC传统名: 3-[benzyl({[2-(ethylamino)pyrimidin-5-yl]methyl})amino]-2-methylpropan-1-ol
• 别名: 3-(benzyl{[2-(ethylamino)pyrimidin-5-yl]methyl}amino)-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.336051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5830932
• LogD (pH = 7.4): 1.1909405
• Log P: 2.0731587
• 摩尔折射率: 96.3401 cm^3
• 极化性: 36.15108 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.86
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 9