4-{2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxyethyl}benzene-1,2-diol

• ChemBase编号: 526877
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(c(ncnc1C)NCC(c1cc(c(cc1)O)O)O)C
• Canonical SMILES: OC(c1ccc(c(c1)O)O)CNc1ncnc(c1C)C
• InChI: InChI=1S/C14H17N3O3/c1-8-9(2)16-7-17-14(8)15-6-13(20)10-3-4-11(18)12(19)5-10/h3-5,7,13,18-20H,6H2,1-2H3,(H,15,16,17)
• InChIKey: ABNPJEPCDVOBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxyethyl}benzene-1,2-diol
• IUPAC传统名: 4-{2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxyethyl}benzene-1,2-diol
• 别名: 4-{2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxyethyl}benzene-1,2-diol

理论计算性质

JChem

• Acid pKa: 9.212489
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.7145534
• LogD (pH = 7.4): 1.2287726
• Log P: 1.2487702
• 摩尔折射率: 77.3992 cm^3
• 极化性: 28.331026 Å^3
• 极化表面积: 98.5 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: 5
• 质子供体: 4
• Log P: 1.09
• LOG S: -0.94
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 4