3-[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

• ChemBase编号: 777250
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(c(cnc1N)CC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCc1cnc(nc1N(CCC(c1ccccc1)O)C)N
• InChI: InChI=1S/C16H22N4O/c1-3-12-11-18-16(17)19-15(12)20(2)10-9-14(21)13-7-5-4-6-8-13/h4-8,11,14,21H,3,9-10H2,1-2H3,(H2,17,18,19)
• InChIKey: LWSKUVUDSHGHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4820449
• LogD (pH = 7.4): 2.552327
• Log P: 2.714185
• 摩尔折射率: 87.1935 cm^3
• 极化性: 31.993057 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.21
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6