5-butyl-1'-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 379090
• 分子式: C21H32N6S
• 平均质量: 400.58398
• 单一同位素质量: 400.24091605
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1cnc(nc1)SCC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)SCC)nc[nH]2
• InChI: InChI=1S/C21H32N6S/c1-3-5-9-27-10-6-18-19(25-16-24-18)21(27)7-11-26(12-8-21)15-17-13-22-20(23-14-17)28-4-2/h13-14,16H,3-12,15H2,1-2H3,(H,24,25)
• InChIKey: FYOBPOKAJZMEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-{[2-(ethylthio)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1070039
• LogD (pH = 7.4): 1.5780952
• Log P: 2.5486808
• 摩尔折射率: 118.4749 cm^3
• 极化性: 45.318546 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.15
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7