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

• ChemBase编号: 338715
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1[nH]c(=O)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cccc(=O)[nH]1)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)10-13(20-17(25)12-4-3-5-15(24)19-12)16-22-21-14-6-7-18-8-9-23(14)16/h3-5,11,13,18H,6-10H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: LBCRTFWXMHJRSV-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)-6-oxo-1,6-dihydropyridine-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)-6-oxo-1H-pyridine-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]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -2.0149784
• Log P: -0.83012193
• 摩尔折射率: 97.5497 cm^3
• 极化性: 35.762646 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
• Acid pKa: 9.66474
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.502438

Provided by Chembridge

• Log P: -0.9
• LOG S: -2.25
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3