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

• ChemBase编号: 318555
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cc1csc(n1)c1cccnc1
• InChI: InChI=1S/C16H15N5OS/c22-15-14-12(4-2-6-18-15)20-13(21-14)7-11-9-23-16(19-11)10-3-1-5-17-8-10/h1,3,5,8-9H,2,4,6-7H2,(H,18,22)(H,20,21)
• InChIKey: PVGNZUBFISQZGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.299405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3570375
• LogD (pH = 7.4): 1.3676723
• Log P: 1.3726388
• 摩尔折射率: 97.5017 cm^3
• 极化性: 33.310886 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.51
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3