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: 778660
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c12nc(c3nc4n(c3)cc(cc4)C)[nH]c1CCCNC2=O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H15N5O/c1-9-4-5-12-17-11(8-20(12)7-9)14-18-10-3-2-6-16-15(21)13(10)19-14/h4-5,7-8H,2-3,6H2,1H3,(H,16,21)(H,18,19)
• InChIKey: SPJRJQUKLJIIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 2-{6-methylimidazo[1,2-a]pyridin-2-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 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: 7.6061583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1250778
• LogD (pH = 7.4): 1.0941923
• Log P: 1.2738389
• 摩尔折射率: 90.2072 cm^3
• 极化性: 29.780443 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