4-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 509275
• 分子式: C12H13N3O3S
• 平均质量: 279.31492
• 单一同位素质量: 279.06776229
• SMILES: c12c(c(sc1ncnc2N1C[C@@H](CC1)O)C(=O)O)C
• Canonical SMILES: O[C@@H]1CCN(C1)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C12H13N3O3S/c1-6-8-10(15-3-2-7(16)4-15)13-5-14-11(8)19-9(6)12(17)18/h5,7,16H,2-4H2,1H3,(H,17,18)/t7-/m1/s1
• InChIKey: SWGIEUWNRAIKAT-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[(3R)-3-hydroxypyrrolidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3512435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7649044
• LogD (pH = 7.4): -1.8960538
• Log P: 1.1079677
• 摩尔折射率: 71.6975 cm^3
• 极化性: 26.663372 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.31
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2