4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 595500
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: c12c(c(sc1ncnc2NC(C(C)C)CO)C(=O)O)C
• Canonical SMILES: OCC(C(C)C)Nc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C13H17N3O3S/c1-6(2)8(4-17)16-11-9-7(3)10(13(18)19)20-12(9)15-5-14-11/h5-6,8,17H,4H2,1-3H3,(H,18,19)(H,14,15,16)
• InChIKey: OEMMWEKOERXNAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.389164
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.043606576
• LogD (pH = 7.4): -1.1752881
• Log P: 1.7894481
• 摩尔折射率: 78.3105 cm^3
• 极化性: 29.200558 Å^3
• 极化表面积: 95.34 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: 5
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.46
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5