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

• ChemBase编号: 345873
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12nc(c3nc4n(c3)cccc4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nc2n(c1)cccc2)(C)C
• InChI: InChI=1S/C16H17N5O/c1-16(2)7-10-13(15(22)17-9-16)20-14(19-10)11-8-21-6-4-3-5-12(21)18-11/h3-6,8H,7,9H2,1-2H3,(H,17,22)(H,19,20)
• InChIKey: XQZJLTLXNDHLLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.594308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4207133
• LogD (pH = 7.4): 1.3207539
• Log P: 1.5033911
• 摩尔折射率: 94.0357 cm^3
• 极化性: 31.697792 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: 2.27
• LOG S: -4.12
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1