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

• ChemBase编号: 632499
• 分子式: C12H12N6O2S
• 平均质量: 304.32768
• 单一同位素质量: 304.07424465
• SMILES: c12c(c(sc1ncnc2NC(c1ncn[nH]1)C)C(=O)O)C
• Canonical SMILES: CC(c1ncn[nH]1)Nc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C12H12N6O2S/c1-5-7-10(17-6(2)9-14-4-16-18-9)13-3-15-11(7)21-8(5)12(19)20/h3-4,6H,1-2H3,(H,19,20)(H,13,15,17)(H,14,16,18)
• InChIKey: USDWBNISUPFSGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3814871
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6744473
• LogD (pH = 7.4): -1.864238
• Log P: 1.1575941
• 摩尔折射率: 79.8988 cm^3
• 极化性: 28.63199 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.55
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 4