2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 608287
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C17H19N5OS2/c1-11-7-13-16(18-10-19-17(13)25-11)24-9-15(23)22-6-2-3-12(8-22)14-4-5-20-21-14/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,20,21)
• InChIKey: GTFCGRXQLBENEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 6-methyl-4-({2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}thio)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.54888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4276261
• LogD (pH = 7.4): 2.4277916
• Log P: 2.427794
• 摩尔折射率: 102.3202 cm^3
• 极化性: 38.674267 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.29
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4