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

• ChemBase编号: 454007
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c12nc(c3c(nc(s3)C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: Cc1nc(c(s1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C14H18N4OS/c1-7-11(20-8(2)16-7)12-17-9-5-14(3,4)6-15-13(19)10(9)18-12/h5-6H2,1-4H3,(H,15,19)(H,17,18)
• InChIKey: VUMFZJJRKHNUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-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: 7.925784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.239161
• LogD (pH = 7.4): 1.1434662
• Log P: 1.241171
• 摩尔折射率: 88.554 cm^3
• 极化性: 30.060177 Å^3
• 极化表面积: 70.67 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: 2.5
• LOG S: -3.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1