N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 598988
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(c1nc(c2c(C)cccc2)cnn1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(c1nncc(n1)c1ccccc1C)C
• InChI: InChI=1S/C19H17FN6/c1-12-5-3-4-6-14(12)17-10-21-25-19(24-17)26(2)11-18-22-15-8-7-13(20)9-16(15)23-18/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: CPOFLUKXLRCUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-5-(2-methylphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.069042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4800708
• LogD (pH = 7.4): 3.627529
• Log P: 3.629892
• 摩尔折射率: 99.8321 cm^3
• 极化性: 38.75936 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.52
• LOG S: -5.33
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4