2,3-dimethyl-6-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]quinoxaline

• ChemBase编号: 418128
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(nnc1CCN(C(=O)c1cc3nc(c(nc3cc1)C)C)CC2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C20H24N6O/c1-12(2)19-24-23-18-7-8-25(9-10-26(18)19)20(27)15-5-6-16-17(11-15)22-14(4)13(3)21-16/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: PEXMYJSCYIGJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]quinoxaline
• IUPAC传统名: 6-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2,3-dimethylquinoxaline
• 别名: 7-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2337592
• LogD (pH = 7.4): 1.2342732
• Log P: 1.2342798
• 摩尔折射率: 103.885 cm^3
• 极化性: 40.0245 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -4.9
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 1