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

• ChemBase编号: 606273
• 分子式: C20H30N6S
• 平均质量: 386.5574
• 单一同位素质量: 386.22526599
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cnc(nc1)SCCCC)CC2
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H30N6S/c1-3-4-11-27-19-21-12-16(13-22-19)14-26-9-6-20(7-10-26)18-17(23-15-24-18)5-8-25(20)2/h12-13,15H,3-11,14H2,1-2H3,(H,23,24)
• InChIKey: ZDIDUPFKOMENPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.724219
• LogD (pH = 7.4): 1.0954654
• Log P: 2.1918728
• 摩尔折射率: 113.7263 cm^3
• 极化性: 43.475742 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.59
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6