1-[(2-amino-5-ethylpyrimidin-4-yl)amino]-3-(4-methylphenoxy)propan-2-ol

• ChemBase编号: 355860
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(c(cnc1N)CC)NCC(COc1ccc(cc1)C)O
• Canonical SMILES: CCc1cnc(nc1NCC(COc1ccc(cc1)C)O)N
• InChI: InChI=1S/C16H22N4O2/c1-3-12-8-19-16(17)20-15(12)18-9-13(21)10-22-14-6-4-11(2)5-7-14/h4-8,13,21H,3,9-10H2,1-2H3,(H3,17,18,19,20)
• InChIKey: HPMUZURZYDSYSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07145
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1935378
• LogD (pH = 7.4): 2.2689266
• Log P: 2.4519572
• 摩尔折射率: 89.0741 cm^3
• 极化性: 32.6034 Å^3
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.24
• LOG S: -2.93
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 7