5-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 608988
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(c(c2c(s1)ncnc2NCC(Oc1cnccc1)C)C)C(=O)O
• Canonical SMILES: CC(Oc1cccnc1)CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C16H16N4O3S/c1-9(23-11-4-3-5-17-7-11)6-18-14-12-10(2)13(16(21)22)24-15(12)20-8-19-14/h3-5,7-9H,6H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: DYYJNPSHNGQUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.386212
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6478208
• LogD (pH = 7.4): -0.7953108
• Log P: 1.3366915
• 摩尔折射率: 91.4179 cm^3
• 极化性: 34.25759 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.36
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6