4-(azocan-1-yl)-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 424869
• 分子式: C18H26N4OS2
• 平均质量: 378.55524
• 单一同位素质量: 378.15480347
• SMILES: c12c(c(sc1ncnc2N1CCCCCCC1)C(=O)NCCSC)C
• Canonical SMILES: CSCCNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1
• InChI: InChI=1S/C18H26N4OS2/c1-13-14-16(22-9-6-4-3-5-7-10-22)20-12-21-18(14)25-15(13)17(23)19-8-11-24-2/h12H,3-11H2,1-2H3,(H,19,23)
• InChIKey: ZDXSGGBCUPAZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-5-methyl-N-[2-(methylthio)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2465835
• LogD (pH = 7.4): 4.2477584
• Log P: 4.2477736
• 摩尔折射率: 108.0274 cm^3
• 极化性: 40.55614 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4