N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 642161
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(nc(nc(n1)CNC(=O)c1c2c([nH]c(=O)c1)cccc2)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2cc(=O)[nH]c3c2cccc3)nc(n1)N(C)C
• InChI: InChI=1S/C16H17N7O2/c1-23(2)16-21-12(20-15(17)22-16)8-18-14(25)10-7-13(24)19-11-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,18,25)(H,19,24)(H2,17,20,21,22)
• InChIKey: OAOSUNIBTHKXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.800832
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4034897
• LogD (pH = 7.4): 1.4408563
• Log P: 1.441356
• 摩尔折射率: 97.6052 cm^3
• 极化性: 33.964275 Å^3
• 极化表面积: 126.13 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: 5
• 质子供体: 3
• Log P: -1.7
• LOG S: -1.53
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 4