2-{imidazo[2,1-b][1,3]thiazol-6-yl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 533762
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c12nc(c3nc4n(c3)ccs4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cn2c(n1)scc2)(C)C
• InChI: InChI=1S/C14H15N5OS/c1-14(2)5-8-10(12(20)15-7-14)18-11(16-8)9-6-19-3-4-21-13(19)17-9/h3-4,6H,5,7H2,1-2H3,(H,15,20)(H,16,18)
• InChIKey: VEXGICPBTMNKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.5497108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5329665
• LogD (pH = 7.4): 1.3406441
• Log P: 1.5370924
• 摩尔折射率: 101.6117 cm^3
• 极化性: 30.42059 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.26
• LOG S: -3.33
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1