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

• ChemBase编号: 589019
• 分子式: C13H12F3N5O
• 平均质量: 311.2624896
• 单一同位素质量: 311.09939469
• SMILES: c12nc(c3nc(C(F)(F)F)cc(n3)C)[nH]c1CCCNC2=O
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)c1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C13H12F3N5O/c1-6-5-8(13(14,15)16)20-10(18-6)11-19-7-3-2-4-17-12(22)9(7)21-11/h5H,2-4H2,1H3,(H,17,22)(H,19,21)
• InChIKey: KUJDERDSJPTHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 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: 6.6202583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6577551
• LogD (pH = 7.4): 1.1052821
• Log P: 1.6848762
• 摩尔折射率: 92.792 cm^3
• 极化性: 25.710474 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: 1.2
• LOG S: -3.23
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1