2-(benzylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine

• ChemBase编号: 608712
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CSc1ncc(cn1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H19N5S/c1-2-4-14(5-3-1)12-24-18-19-8-15(9-20-18)10-23-7-6-16-17(11-23)22-13-21-16/h1-5,8-9,13H,6-7,10-12H2,(H,21,22)
• InChIKey: YPSAZPKYPYNSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine
• IUPAC传统名: 2-(benzylsulfanyl)-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine
• 别名: 5-{[2-(benzylthio)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5387731
• LogD (pH = 7.4): 2.0864973
• Log P: 2.3374937
• 摩尔折射率: 98.9744 cm^3
• 极化性: 37.540962 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: 1.69
• LOG S: -2.1
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5