N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 626456
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c([nH]nc1CNC(=O)c1c2c(nc(c1)C)c(cc(c2)C)C)N
• Canonical SMILES: Nc1[nH]nc(n1)CNC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C16H18N6O/c1-8-4-9(2)14-11(5-8)12(6-10(3)19-14)15(23)18-7-13-20-16(17)22-21-13/h4-6H,7H2,1-3H3,(H,18,23)(H3,17,20,21,22)
• InChIKey: MWULCAGSAQJLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.367644
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0870993
• LogD (pH = 7.4): 2.0653214
• Log P: 2.108715
• 摩尔折射率: 89.7868 cm^3
• 极化性: 33.561287 Å^3
• 极化表面积: 109.58 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: 3
• Log P: 1.27
• LOG S: -2.55
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 3