3-(5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol

• ChemBase编号: 556578
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12C(N(Cc3cnc(nc3)SCC)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCc2c(C1c1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C19H21N5OS/c1-2-26-19-20-9-13(10-21-19)11-24-7-6-16-17(23-12-22-16)18(24)14-4-3-5-15(25)8-14/h3-5,8-10,12,18,25H,2,6-7,11H2,1H3,(H,22,23)
• InChIKey: DPADIDAGFKLQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol
• IUPAC传统名: 3-(5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol
• 别名: 3-(5-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

理论计算性质

JChem

• Log P: 2.6026926
• 摩尔折射率: 105.4492 cm^3
• 极化性: 39.97886 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.385491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.834387
• LogD (pH = 7.4): 2.5541394

Provided by Chembridge

• Log P: 1.02
• LOG S: -2.17
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2