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

• ChemBase编号: 642965
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C
• InChI: InChI=1S/C15H16F3N5O/c1-7-4-9(15(16,17)18)22-11(20-7)12-21-8-5-14(2,3)6-19-13(24)10(8)23-12/h4H,5-6H2,1-3H3,(H,19,24)(H,21,23)
• InChIKey: OFLTVPFKOXSTAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.6084332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4720917
• LogD (pH = 7.4): 1.9156439
• Log P: 2.4999301
• 摩尔折射率: 101.6617 cm^3
• 极化性: 29.312263 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.58
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1