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

• ChemBase编号: 856232
• 分子式: C16H16N6OS2
• 平均质量: 372.46784
• 单一同位素质量: 372.08270116
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)CSc1sc(nn1)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CSc1nnc(s1)C
• InChI: InChI=1S/C16H16N6OS2/c1-10-20-21-16(25-10)24-9-14(23)22-6-4-12-13(8-22)19-15(18-12)11-3-2-5-17-7-11/h2-3,5,7H,4,6,8-9H2,1H3,(H,18,19)
• InChIKey: UCCYYBHOLPQHCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.047621556
• LogD (pH = 7.4): 0.21401742
• Log P: 0.21664368
• 摩尔折射率: 109.1973 cm^3
• 极化性: 37.583202 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.25
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4