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

• ChemBase编号: 724054
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ncccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccccn1)(C)C
• InChI: InChI=1S/C14H16N4O/c1-14(2)7-10-11(13(19)16-8-14)18-12(17-10)9-5-3-4-6-15-9/h3-6H,7-8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: OICCQJKADUWDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.831223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.497625
• LogD (pH = 7.4): 1.3818204
• Log P: 1.4994152
• 摩尔折射率: 82.0004 cm^3
• 极化性: 27.837366 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: 1.76
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1