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

• ChemBase编号: 563283
• 分子式: C14H12N6OS
• 平均质量: 312.34968
• 单一同位素质量: 312.07933003
• SMILES: c12nc(c3nc(sc3)c3nccnc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1csc(n1)c1cnccn1
• InChI: InChI=1S/C14H12N6OS/c21-13-11-8(2-1-3-17-13)18-12(20-11)10-7-22-14(19-10)9-6-15-4-5-16-9/h4-7H,1-3H2,(H,17,21)(H,18,20)
• InChIKey: OOLLEBVFWFHSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5984445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6050749
• LogD (pH = 7.4): 0.4275907
• Log P: 0.6081824
• 摩尔折射率: 100.9118 cm^3
• 极化性: 31.37381 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.6
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 2