4-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 361250
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(c(c2c(s1)ncnc2NCc1n(cnc1)CC)C)C(=O)O
• Canonical SMILES: CCn1cncc1CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C14H15N5O2S/c1-3-19-7-15-4-9(19)5-16-12-10-8(2)11(14(20)21)22-13(10)18-6-17-12/h4,6-7H,3,5H2,1-2H3,(H,20,21)(H,16,17,18)
• InChIKey: WZTJODWIBYUPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[(3-ethylimidazol-4-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3883293
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9045918
• LogD (pH = 7.4): -0.04884921
• Log P: 0.9363655
• 摩尔折射率: 85.694 cm^3
• 极化性: 31.220705 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 1.82
• LOG S: -3.07
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5