methyl 5-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 778799
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)OC)Cc1oc(Sc2ncccn2)cc1
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C17H17N5O3S/c1-24-16(23)14-7-12-13(21-10-20-12)9-22(14)8-11-3-4-15(25-11)26-17-18-5-2-6-19-17/h2-6,10,14H,7-9H2,1H3,(H,20,21)
• InChIKey: IZXRTXMJXNJSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC传统名: methyl 5-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• 别名: methyl 5-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 12.308281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8252382
• LogD (pH = 7.4): 1.4164329
• Log P: 1.4397552
• 摩尔折射率: 96.315 cm^3
• 极化性: 37.1424 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.82
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6