5-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}pyrimidine-2,4-diol

• ChemBase编号: 838796
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1(c2c(nc(nc2)O)O)c(c2nc(ncc2)C(C)C)ncc1
• Canonical SMILES: Oc1ncc(c(n1)O)n1ccnc1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C14H14N6O2/c1-8(2)11-15-4-3-9(18-11)12-16-5-6-20(12)10-7-17-14(22)19-13(10)21/h3-8H,1-2H3,(H2,17,19,21,22)
• InChIKey: NZAFUYNESXOYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}pyrimidine-2,4-diol
• IUPAC传统名: 5-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]pyrimidine-2,4-diol
• 别名: 5-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]pyrimidine-2,4-diol

理论计算性质

JChem

• Acid pKa: 12.242422
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.630083
• LogD (pH = 7.4): 2.6309347
• Log P: 2.630952
• 摩尔折射率: 100.1117 cm^3
• 极化性: 30.803883 Å^3
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.17
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 3