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

• ChemBase编号: 487688
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c12nc(c3nc4n(c3)c(ccc4)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C15H15N5O/c1-9-4-2-6-12-17-11(8-20(9)12)14-18-10-5-3-7-16-15(21)13(10)19-14/h2,4,6,8H,3,5,7H2,1H3,(H,16,21)(H,18,19)
• InChIKey: YENIAINYWNEVSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methylimidazo[1,2-a]pyridin-2-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{5-methylimidazo[1,2-a]pyridin-2-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-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: 7.605556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8692287
• LogD (pH = 7.4): 0.7807965
• Log P: 0.9599788
• 摩尔折射率: 90.3157 cm^3
• 极化性: 29.78185 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: 1.74
• LOG S: -2.73
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1