4-{2-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-hydroxyethyl}phenol

• ChemBase编号: 434967
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c(nc(cc1NCC(c1ccc(cc1)O)O)C)N
• Canonical SMILES: Oc1ccc(cc1)C(CNc1cc(C)nc(n1)N)O
• InChI: InChI=1S/C13H16N4O2/c1-8-6-12(17-13(14)16-8)15-7-11(19)9-2-4-10(18)5-3-9/h2-6,11,18-19H,7H2,1H3,(H3,14,15,16,17)
• InChIKey: LAZLWBBOIFQRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-hydroxyethyl}phenol
• IUPAC传统名: 4-{2-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-hydroxyethyl}phenol
• 别名: 4-{2-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-hydroxyethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.490984
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.97049886
• LogD (pH = 7.4): 0.10634222
• Log P: 0.7089165
• 摩尔折射率: 75.0235 cm^3
• 极化性: 27.089514 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.35
• LOG S: -0.72
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4