5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 462463
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C13H16N4OS/c1-9-12(19-10(2)15-9)13(18)16-4-3-5-17-8-14-6-11(17)7-16/h6,8H,3-5,7H2,1-2H3
• InChIKey: BVUHQBDVLJCMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2,4-dimethyl-1,3-thiazole
• IUPAC传统名: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2,4-dimethyl-1,3-thiazole
• 别名: 8-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.52016467
• LogD (pH = 7.4): -0.077448174
• Log P: -0.04497958
• 摩尔折射率: 74.1925 cm^3
• 极化性: 27.569061 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.67
• LOG S: -1.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1