3-{[6-(aminomethyl)-2-methylpyrimidin-4-yl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase编号: 660894
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nc(nc(c1)CN)C)N(CCC(c1ccccc1)O)C
• Canonical SMILES: NCc1cc(nc(n1)C)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C16H22N4O/c1-12-18-14(11-17)10-16(19-12)20(2)9-8-15(21)13-6-4-3-5-7-13/h3-7,10,15,21H,8-9,11,17H2,1-2H3
• InChIKey: SEUSWUMNYQFWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-(aminomethyl)-2-methylpyrimidin-4-yl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{[6-(aminomethyl)-2-methylpyrimidin-4-yl](methyl)amino}-1-phenylpropan-1-ol
• 别名: 3-[[6-(aminomethyl)-2-methylpyrimidin-4-yl](methyl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93737864
• LogD (pH = 7.4): 0.7462938
• Log P: 1.8423985
• 摩尔折射率: 85.4805 cm^3
• 极化性: 32.379837 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -0.97
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6