2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 345583
• 分子式: C10H12N6OS2
• 平均质量: 296.37188
• 单一同位素质量: 296.05140103
• SMILES: s1c(nnc1N)SCC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CSc1nnc(s1)N
• InChI: InChI=1S/C10H12N6OS2/c11-9-14-15-10(19-9)18-4-8(17)16-2-1-6-7(3-16)13-5-12-6/h5H,1-4H2,(H2,11,14)(H,12,13)
• InChIKey: FCCAXPONAAVUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-{[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]thio}-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.440565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3894988
• LogD (pH = 7.4): -0.874866
• Log P: -0.8581948
• 摩尔折射率: 75.9856 cm^3
• 极化性: 27.686825 Å^3
• 极化表面积: 100.79 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: 0.09
• LOG S: -2.74
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3