2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 540833
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cnc2n1cccc2C
• InChI: InChI=1S/C15H15N5O/c1-9-4-3-7-20-11(8-17-14(9)20)13-18-10-5-2-6-16-15(21)12(10)19-13/h3-4,7-8H,2,5-6H2,1H3,(H,16,21)(H,18,19)
• InChIKey: ZINFIJXPYFFBGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.31818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47396994
• LogD (pH = 7.4): 0.75857675
• Log P: 0.80798966
• 摩尔折射率: 90.4567 cm^3
• 极化性: 29.768398 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: -3.74
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1