1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 746902
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CSc1ncccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CSc1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H25N5OS/c1-2-24-10-6-15-18(22-14-21-15)19(24)7-11-23(12-8-19)17(25)13-26-16-5-3-4-9-20-16/h3-5,9,14H,2,6-8,10-13H2,1H3,(H,21,22)
• InChIKey: DAYBKBLXIMWOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 5-ethyl-1'-[(pyridin-2-ylthio)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1768135
• LogD (pH = 7.4): 0.31515887
• Log P: 0.81573135
• 摩尔折射率: 105.4035 cm^3
• 极化性: 40.354103 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4