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

• ChemBase编号: 648597
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c12nc(c3nc4n(c3)cc(s4)C)[nH]c1CCCNC2=O
• Canonical SMILES: Cc1cn2c(s1)nc(c2)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H13N5OS/c1-7-5-18-6-9(16-13(18)20-7)11-15-8-3-2-4-14-12(19)10(8)17-11/h5-6H,2-4H2,1H3,(H,14,19)(H,15,17)
• InChIKey: LLPOCPMPVWKDPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5616474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4350171
• LogD (pH = 7.4): 1.247492
• Log P: 1.4399797
• 摩尔折射率: 97.7983 cm^3
• 极化性: 28.508682 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: 1.72
• LOG S: -3.63
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1