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

• ChemBase编号: 551306
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(=O)n(ccc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)11-14(16-22-21-15-6-7-19-8-10-24(15)16)20-17(25)13-5-4-9-23(3)18(13)26/h4-5,9,12,14,19H,6-8,10-11H2,1-3H3,(H,20,25)
• InChIKey: LOWHTXGYOKYVFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.692916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3223135
• LogD (pH = 7.4): -1.8371606
• Log P: -0.29321405
• 摩尔折射率: 101.2154 cm^3
• 极化性: 37.597645 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.42
• LOG S: -2.77
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 5