4-(azocan-1-yl)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 447734
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12c(c(sc1ncnc2N1CCCCCCC1)C(=O)NCCCOC)C
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1
• InChI: InChI=1S/C19H28N4O2S/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: SJSWVPAEQQRQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.623698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4671981
• LogD (pH = 7.4): 3.4683735
• Log P: 3.4683886
• 摩尔折射率: 106.8104 cm^3
• 极化性: 40.038498 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.27
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5