5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 786894
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: N1(C(=O)c2cnc(nc2)SC)Cc2c([nH]cn2)CC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C12H13N5OS/c1-19-12-13-4-8(5-14-12)11(18)17-3-2-9-10(6-17)16-7-15-9/h4-5,7H,2-3,6H2,1H3,(H,15,16)
• InChIKey: TUCUEOBFNXCDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45778662
• LogD (pH = 7.4): 0.05673162
• Log P: 0.073394194
• 摩尔折射率: 74.6417 cm^3
• 极化性: 27.535273 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.9
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2