4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 435869
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2)O
• InChI: InChI=1S/C22H28N4O4S/c1-5-15(27)11-24-21(28)19-13(2)18-20(25-12-26-22(18)31-19)23-9-8-14-6-7-16(29-3)17(10-14)30-4/h6-7,10,12,15,27H,5,8-9,11H2,1-4H3,(H,24,28)(H,23,25,26)
• InChIKey: KMYQGMGTOSPDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-hydroxybutyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.0274026
• Log P: 3.0274224
• 摩尔折射率: 122.8518 cm^3
• 极化性: 46.061264 Å^3
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.41584
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.0258615

Provided by Chembridge

• Log P: 3.3
• LOG S: -5.46
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3