3-{5-[4-(methylsulfanyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 331467
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1ccc(SC)cc1)C2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H18N4OS/c1-25-15-6-4-13(5-7-15)19(24)23-10-8-16-17(12-23)22-18(21-16)14-3-2-9-20-11-14/h2-7,9,11H,8,10,12H2,1H3,(H,21,22)
• InChIKey: XCBOWLQUACHWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(methylsulfanyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC传统名: 3-{5-[4-(methylsulfanyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• 别名: 5-[4-(methylthio)benzoyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.44976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.956264
• LogD (pH = 7.4): 2.1225915
• Log P: 2.1252162
• 摩尔折射率: 110.9761 cm^3
• 极化性: 38.615837 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3