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

• ChemBase编号: 720754
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1ncccn1)CC2
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)c1ncccn1)nc[nH]2
• InChI: InChI=1S/C15H20N6O2S/c1-24(22,23)21-8-3-12-13(19-11-18-12)15(21)4-9-20(10-5-15)14-16-6-2-7-17-14/h2,6-7,11H,3-5,8-10H2,1H3,(H,18,19)
• InChIKey: GSZZCPRLGURYEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2150967
• LogD (pH = 7.4): -0.7795243
• Log P: -0.7678851
• 摩尔折射率: 90.8027 cm^3
• 极化性: 34.739048 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.5
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 1