7,7-dimethyl-2-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 605693
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c12c([nH]c(n1)CSc1n(ccn1)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CSc1nccn1C)(C)C
• InChI: InChI=1S/C14H19N5OS/c1-14(2)6-9-11(12(20)16-8-14)18-10(17-9)7-21-13-15-4-5-19(13)3/h4-5H,6-8H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: WICJZTQAHFMTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-{[(1-methylimidazol-2-yl)sulfanyl]methyl}-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-{[(1-methyl-1H-imidazol-2-yl)thio]methyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.882612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0469005
• LogD (pH = 7.4): 1.1956174
• Log P: 1.2104459
• 摩尔折射率: 83.5986 cm^3
• 极化性: 31.564417 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.6
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3