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

• ChemBase编号: 786339
• 分子式: C19H28N4OS2
• 平均质量: 392.58182
• 单一同位素质量: 392.17045354
• SMILES: c12c(c(sc1ncnc2N1CCCCCCC1)C(=O)NCCCSC)C
• Canonical SMILES: CSCCCNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1
• InChI: InChI=1S/C19H28N4OS2/c1-14-15-17(23-10-6-4-3-5-7-11-23)21-13-22-19(15)26-16(14)18(24)20-9-8-12-25-2/h13H,3-12H2,1-2H3,(H,20,24)
• InChIKey: MIJZQPGBOXJEDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4624505
• LogD (pH = 7.4): 4.4636254
• Log P: 4.4636407
• 摩尔折射率: 112.7388 cm^3
• 极化性: 42.394688 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5