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

• ChemBase编号: 417284
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1c(ncs1)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCc1scnc1C
• InChI: InChI=1S/C13H16N4OS/c1-8-10(19-7-15-8)4-5-11-16-9-3-2-6-14-13(18)12(9)17-11/h7H,2-6H2,1H3,(H,14,18)(H,16,17)
• InChIKey: FYVGEMFUJFIOSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87478226
• LogD (pH = 7.4): 0.88679695
• Log P: 0.8880689
• 摩尔折射率: 74.0596 cm^3
• 极化性: 27.488182 Å^3
• 极化表面积: 70.67 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: 1.24
• LOG S: -2.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3