N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 682774
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1[nH]c2c(c(=O)c1)cccc2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H26N6O2/c1-13(2)11-16(20-26-25-19-7-8-22-9-10-27(19)20)24-21(29)17-12-18(28)14-5-3-4-6-15(14)23-17/h3-6,12-13,16,22H,7-11H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: CIGBCNYFTQGESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.225513
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5485823
• LogD (pH = 7.4): -0.07492005
• Log P: 0.56402355
• 摩尔折射率: 114.5231 cm^3
• 极化性: 41.87281 Å^3
• 极化表面积: 100.94 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: 5
• 质子供体: 3
• Log P: 2.31
• LOG S: -4.05
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 5