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

• ChemBase编号: 731464
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12c([nH]c(n1)Cc1nc(sc1)c1cnccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1csc(n1)c1cccnc1)(C)C
• InChI: InChI=1S/C18H19N5OS/c1-18(2)7-13-15(16(24)20-10-18)23-14(22-13)6-12-9-25-17(21-12)11-4-3-5-19-8-11/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: XVFATFWLYUYZGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.287606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1000483
• LogD (pH = 7.4): 2.110516
• Log P: 2.1156125
• 摩尔折射率: 106.3714 cm^3
• 极化性: 36.983974 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3