7,7-dimethyl-2-{6-methylimidazo[1,2-a]pyridin-2-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 652052
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c12nc(c3nc4n(c3)cc(cc4)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H19N5O/c1-10-4-5-13-19-12(8-22(13)7-10)15-20-11-6-17(2,3)9-18-16(23)14(11)21-15/h4-5,7-8H,6,9H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: KODGZQCQEQRCMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.59433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8679957
• LogD (pH = 7.4): 1.8334514
• Log P: 2.0168126
• 摩尔折射率: 99.0769 cm^3
• 极化性: 33.459763 Å^3
• 极化表面积: 75.08 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: 2.77
• LOG S: -4.69
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1