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

• ChemBase编号: 502143
• 分子式: C19H20N4S
• 平均质量: 336.4539
• 单一同位素质量: 336.14086766
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C19H20N4S/c1-24-16-7-5-14(6-8-16)19-18-17(21-13-22-18)9-11-23(19)12-15-4-2-3-10-20-15/h2-8,10,13,19H,9,11-12H2,1H3,(H,21,22)
• InChIKey: KAVNZGXWUAVHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(methylsulfanyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-(methylsulfanyl)phenyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyridine
• 别名: 4-[4-(methylthio)phenyl]-5-(pyridin-2-ylmethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8996783
• LogD (pH = 7.4): 2.710943
• Log P: 2.7617517
• 摩尔折射率: 99.3811 cm^3
• 极化性: 38.407215 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.57
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4