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

• ChemBase编号: 649952
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1cnc(nc1)SC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnc(nc1)SC)nc[nH]2
• InChI: InChI=1S/C19H26N6O2S/c1-27-12-16(26)25-6-3-15-17(23-13-22-15)19(25)4-7-24(8-5-19)11-14-9-20-18(28-2)21-10-14/h9-10,13H,3-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: OVLLXEHTOQGOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-(methoxyacetyl)-1'-{[2-(methylthio)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: 12.349963
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.842033
• LogD (pH = 7.4): -0.17102176
• Log P: 0.024524603
• 摩尔折射率: 110.5281 cm^3
• 极化性: 42.109333 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.19
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5