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

• ChemBase编号: 578586
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)n2c(nc1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cnc2n1cccc2
• InChI: InChI=1S/C14H13N5O/c20-14-12-9(4-3-6-15-14)17-13(18-12)10-8-16-11-5-1-2-7-19(10)11/h1-2,5,7-8H,3-4,6H2,(H,15,20)(H,17,18)
• InChIKey: QDYIPCZNACENGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-3-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-imidazo[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: 8.32457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.06730881
• LogD (pH = 7.4): 0.24845769
• Log P: 0.2945683
• 摩尔折射率: 85.4155 cm^3
• 极化性: 28.006058 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: 1.24
• LOG S: -3.17
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1