3-[5-(thiolan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase编号: 608668
• 分子式: C15H18N4S
• 平均质量: 286.39522
• 单一同位素质量: 286.1252176
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C1CCSC1
• Canonical SMILES: C1SCC(C1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C15H18N4S/c1-2-11(8-16-5-1)15-17-13-3-6-19(9-14(13)18-15)12-4-7-20-10-12/h1-2,5,8,12H,3-4,6-7,9-10H2,(H,17,18)
• InChIKey: FMDOSDMZUSDRCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1619018
• LogD (pH = 7.4): 0.5987233
• Log P: 1.0527235
• 摩尔折射率: 93.0172 cm^3
• 极化性: 32.459057 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2