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

• ChemBase编号: 344008
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H13N5OS/c19-12(11-8-17-4-5-20-13(17)15-11)16-2-1-3-18-9-14-6-10(18)7-16/h4-6,8-9H,1-3,7H2
• InChIKey: MEUKOQQEDDNJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}imidazo[2,1-b][1,3]thiazole
• 别名: 8-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-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): -0.3599189
• LogD (pH = 7.4): 0.08274096
• Log P: 0.11520857
• 摩尔折射率: 87.2502 cm^3
• 极化性: 27.931429 Å^3
• 极化表面积: 55.43 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: 0.46
• LOG S: -1.69
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 1