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

• ChemBase编号: 371024
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c12c(c(sc1ncnc2NC(c1ncccc1C)C)C(=O)O)C
• Canonical SMILES: CC(c1ncccc1C)Nc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C16H16N4O2S/c1-8-5-4-6-17-12(8)10(3)20-14-11-9(2)13(16(21)22)23-15(11)19-7-18-14/h4-7,10H,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: KGCGLFNTDNFGBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2456965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0355972
• LogD (pH = 7.4): -0.11368446
• Log P: 2.2517538
• 摩尔折射率: 90.0724 cm^3
• 极化性: 33.47055 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -2.6
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4