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

• ChemBase编号: 690192
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: c1(S(=O)(=O)C)c(nc(N2Cc3c(scc3)CC2)nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H22N4O2S2/c1-25(22,23)15-10-19-17(20-16(15)12-3-2-6-18-9-12)21-7-4-14-13(11-21)5-8-24-14/h5,8,10,12,18H,2-4,6-7,9,11H2,1H3
• InChIKey: VLIUKFRKEHIBTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.60404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3891915
• LogD (pH = 7.4): -0.13319667
• Log P: 1.7449723
• 摩尔折射率: 100.8921 cm^3
• 极化性: 38.5903 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.45
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3