4-{[(1R)-2-hydroxy-1-phenylethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 763350
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: c12c(c(sc1ncnc2N[C@H](c1ccccc1)CO)C(=O)O)C
• Canonical SMILES: OC[C@@H](c1ccccc1)Nc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C16H15N3O3S/c1-9-12-14(17-8-18-15(12)23-13(9)16(21)22)19-11(7-20)10-5-3-2-4-6-10/h2-6,8,11,20H,7H2,1H3,(H,21,22)(H,17,18,19)/t11-/m0/s1
• InChIKey: PKZWZVWXVJYEPS-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3747904
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.43630219
• LogD (pH = 7.4): -0.69518006
• Log P: 2.2843168
• 摩尔折射率: 89.1789 cm^3
• 极化性: 33.231033 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: 2.49
• LOG S: -3.73
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5