4-{[5-(diethylamino)pentan-2-yl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 394969
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c12c(c(sc1ncnc2NC(CCCN(CC)CC)C)C(=O)O)C
• Canonical SMILES: CCN(CCCC(Nc1ncnc2c1c(C)c(s2)C(=O)O)C)CC
• InChI: InChI=1S/C17H26N4O2S/c1-5-21(6-2)9-7-8-11(3)20-15-13-12(4)14(17(22)23)24-16(13)19-10-18-15/h10-11H,5-9H2,1-4H3,(H,22,23)(H,18,19,20)
• InChIKey: FKAUKDDDFRWPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(diethylamino)pentan-2-yl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[5-(diethylamino)pentan-2-yl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[4-(diethylamino)-1-methylbutyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3999307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6561366
• LogD (pH = 7.4): 0.6587409
• Log P: 0.65894383
• 摩尔折射率: 100.0489 cm^3
• 极化性: 37.413063 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.01
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 9