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

• ChemBase编号: 616427
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(c1nncc(n1)c1ccccc1C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6/c1-14-7-3-4-8-15(14)18-13-21-25-20(24-18)26(2)12-11-19-22-16-9-5-6-10-17(16)23-19/h3-10,13H,11-12H2,1-2H3,(H,22,23)
• InChIKey: IPNFWHHJGGJYKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.432795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1171808
• LogD (pH = 7.4): 3.7057655
• Log P: 3.7242029
• 摩尔折射率: 104.3151 cm^3
• 极化性: 40.934444 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.31
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5