3-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}quinoxalin-2-amine

• ChemBase编号: 648197
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n12c(nnc1CCC2)CNc1nc2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2ccccc2nc1NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H16N6/c1-10-15(18-12-6-3-2-5-11(12)17-10)16-9-14-20-19-13-7-4-8-21(13)14/h2-3,5-6H,4,7-9H2,1H3,(H,16,18)
• InChIKey: WMHKEDSYLCUUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}quinoxalin-2-amine
• IUPAC传统名: 3-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}quinoxalin-2-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-2-quinoxalinamine

理论计算性质

JChem

• Acid pKa: 16.783508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7888839
• LogD (pH = 7.4): 0.79012996
• Log P: 0.7901458
• 摩尔折射率: 81.8925 cm^3
• 极化性: 30.956669 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.06
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3