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

• ChemBase编号: 823408
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(nc(cnn1)c1ccccc1)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(c1nncc(n1)c1ccccc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N6/c1-25(12-11-18-21-15-9-5-6-10-16(15)22-18)19-23-17(13-20-24-19)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22)
• InChIKey: RKXZVPSDHJTUSF-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-phenyl-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-phenyl-1,2,4-triazin-3-amine
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-N-methyl-5-phenyl-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): 2.6037598
• LogD (pH = 7.4): 3.192344
• Log P: 3.2107816
• 摩尔折射率: 99.2739 cm^3
• 极化性: 39.16872 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: 3.2
• LOG S: -4.95
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5