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

• ChemBase编号: 710576
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: c1(c(c2c(s1)ncnc2NCC(n1ncnc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(NCC(n1cncn1)C)ncn2
• InChI: InChI=1S/C13H14N6O2S/c1-7(19-6-14-4-18-19)3-15-11-9-8(2)10(13(20)21)22-12(9)17-5-16-11/h4-7H,3H2,1-2H3,(H,20,21)(H,15,16,17)
• InChIKey: WZSLXMCUCBEBPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4328544
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.695433
• LogD (pH = 7.4): -1.8291352
• Log P: 1.0584297
• 摩尔折射率: 95.1891 cm^3
• 极化性: 30.38229 Å^3
• 极化表面积: 105.82 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: 1.98
• LOG S: -3.21
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5