3-[(2-amino-5,6-dimethylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

• ChemBase编号: 404183
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nc(nc(c1C)C)N)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Nc1nc(N(CCC(c2ccccc2)O)C)c(c(n1)C)C
• InChI: InChI=1S/C16H22N4O/c1-11-12(2)18-16(17)19-15(11)20(3)10-9-14(21)13-7-5-4-6-8-13/h4-8,14,21H,9-10H2,1-3H3,(H2,17,18,19)
• InChIKey: YWRUJXAONZXGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• 别名: 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6118831
• LogD (pH = 7.4): 1.8553516
• Log P: 2.4009864
• 摩尔折射率: 87.184 cm^3
• 极化性: 31.915386 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.26
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5