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

• ChemBase编号: 794328
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c[nH]c(=O)cc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C16H22N6O2/c1-10(2)14(19-16(24)11-3-4-13(23)18-9-11)15-21-20-12-5-6-17-7-8-22(12)15/h3-4,9-10,14,17H,5-8H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: CNQLDPFYXWUSNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.59657
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0644174
• LogD (pH = 7.4): -2.578934
• Log P: -1.158524
• 摩尔折射率: 91.5656 cm^3
• 极化性: 33.928726 Å^3
• 极化表面积: 100.94 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: -1.43
• LOG S: -1.7
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4