4-[2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)ethoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 573289
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(c(c2c(s1)ncnc2OCCn1nc(c(c1C)N)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(OCCn1nc(c(c1C)N)C)ncn2
• InChI: InChI=1S/C15H17N5O3S/c1-7-10-13(17-6-18-14(10)24-12(7)15(21)22)23-5-4-20-9(3)11(16)8(2)19-20/h6H,4-5,16H2,1-3H3,(H,21,22)
• InChIKey: FAVQUJQBFKWCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)ethoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-[2-(4-amino-3,5-dimethylpyrazol-1-yl)ethoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)ethoxy]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3235624
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.563506
• LogD (pH = 7.4): -1.6893947
• Log P: 1.2987185
• 摩尔折射率: 102.3072 cm^3
• 极化性: 33.62825 Å^3
• 极化表面积: 116.15 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: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.69
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 5