5,6-dimethyl-1-(3-methylpyrazin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 731724
• 分子式: C14H14N4
• 平均质量: 238.28776
• 单一同位素质量: 238.12184647
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)c1nccnc1C
• Canonical SMILES: Cc1cc2c(cc1C)ncn2c1nccnc1C
• InChI: InChI=1S/C14H14N4/c1-9-6-12-13(7-10(9)2)18(8-17-12)14-11(3)15-4-5-16-14/h4-8H,1-3H3
• InChIKey: TWAYFZVCAUQREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-1-(3-methylpyrazin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5,6-dimethyl-1-(3-methylpyrazin-2-yl)-1,3-benzodiazole
• 别名: 5,6-dimethyl-1-(3-methylpyrazin-2-yl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.091343
• LogD (pH = 7.4): 2.4498281
• Log P: 2.4584641
• 摩尔折射率: 80.6357 cm^3
• 极化性: 27.772318 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.15
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 1