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

• ChemBase编号: 456480
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(sc1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1scc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C15H16N4O2S2/c1-3-4-10-19-9(6-22-10)5-16-13-11-8(2)12(15(20)21)23-14(11)18-7-17-13/h6-7H,3-5H2,1-2H3,(H,20,21)(H,16,17,18)
• InChIKey: PZHLWTPPNCRZLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4765942
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0772508
• LogD (pH = 7.4): -0.055902623
• Log P: 2.7279694
• 摩尔折射率: 91.5712 cm^3
• 极化性: 34.03744 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.6
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6