2-ethyl-4-({4-[4-(methylsulfanyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidine

• ChemBase编号: 794010
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c12C(N(Cc3nc(ncc3)CC)CCc1[nH]cn2)c1ccc(SC)cc1
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1c1ccc(cc1)SC)nc[nH]2
• InChI: InChI=1S/C20H23N5S/c1-3-18-21-10-8-15(24-18)12-25-11-9-17-19(23-13-22-17)20(25)14-4-6-16(26-2)7-5-14/h4-8,10,13,20H,3,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: NEGWFSOWKNJSHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3579922
• LogD (pH = 7.4): 3.2081215
• Log P: 3.2583551
• 摩尔折射率: 107.4536 cm^3
• 极化性: 41.11175 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.88
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5