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

• ChemBase编号: 644231
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(cncc1)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccncc1C)(C)C
• InChI: InChI=1S/C15H18N4O/c1-9-7-16-5-4-10(9)13-18-11-6-15(2,3)8-17-14(20)12(11)19-13/h4-5,7H,6,8H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: VJGWTLMJPVRAEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8143635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5660936
• LogD (pH = 7.4): 1.6118146
• Log P: 1.6269861
• 摩尔折射率: 87.4136 cm^3
• 极化性: 29.593298 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: 1.75
• LOG S: -2.66
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1