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

• ChemBase编号: 770376
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cnc(nc1)SC)CC2
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N6OS/c1-28-19-21-10-14(11-22-19)12-25-8-5-20(6-9-25)17-16(23-13-24-17)4-7-26(20)18(27)15-2-3-15/h10-11,13,15H,2-9,12H2,1H3,(H,23,24)
• InChIKey: AQAXHHQSYHEKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-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: 12.349979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88812643
• LogD (pH = 7.4): 0.7828948
• Log P: 0.9784424
• 摩尔折射率: 111.4739 cm^3
• 极化性: 42.513756 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: 0.17
• LOG S: -3.56
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4