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

• ChemBase编号: 529205
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1cnc(nc1)SC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnc(nc1)SC)nc[nH]2
• InChI: InChI=1S/C19H26N6OS/c1-3-16(26)25-7-4-15-17(23-13-22-15)19(25)5-8-24(9-6-19)12-14-10-20-18(27-2)21-11-14/h10-11,13H,3-9,12H2,1-2H3,(H,22,23)
• InChIKey: DNQBIEGWEWSQGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96738786
• LogD (pH = 7.4): 0.7036342
• Log P: 0.899182
• 摩尔折射率: 108.7016 cm^3
• 极化性: 41.399143 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.61
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4