5-methanesulfonyl-4-(piperidin-3-yl)-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine

• ChemBase编号: 710715
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(S(=O)(=O)C)c(nc(N2Cc3c(n[nH]c3)CC2)nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H22N6O2S/c1-25(23,24)14-9-18-16(20-15(14)11-3-2-5-17-7-11)22-6-4-13-12(10-22)8-19-21-13/h8-9,11,17H,2-7,10H2,1H3,(H,19,21)
• InChIKey: ACFKTGKLCCZVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 5-methanesulfonyl-4-(piperidin-3-yl)-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidine
• 别名: 5-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.776289
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.968605
• LogD (pH = 7.4): -1.7120615
• Log P: 0.16609843
• 摩尔折射率: 97.0014 cm^3
• 极化性: 36.757706 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.29
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3