5,6-dimethyl-2-[4-(pyrimidin-5-yl)phenyl]-1H-1,3-benzodiazole

• ChemBase编号: 356890
• 分子式: C19H16N4
• 平均质量: 300.35714
• 单一同位素质量: 300.13749653
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)c1ccc(c2cncnc2)cc1
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)c1ccc(cc1)c1cncnc1
• InChI: InChI=1S/C19H16N4/c1-12-7-17-18(8-13(12)2)23-19(22-17)15-5-3-14(4-6-15)16-9-20-11-21-10-16/h3-11H,1-2H3,(H,22,23)
• InChIKey: OIBCLGNZARRJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[4-(pyrimidin-5-yl)phenyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5,6-dimethyl-2-[4-(pyrimidin-5-yl)phenyl]-1H-1,3-benzodiazole
• 别名: 5,6-dimethyl-2-(4-pyrimidin-5-ylphenyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.959295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6105583
• LogD (pH = 7.4): 4.0252633
• Log P: 4.034832
• 摩尔折射率: 101.953 cm^3
• 极化性: 37.77567 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2