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

• ChemBase编号: 383721
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12c(c(sc1ncnc2NC(Cc1ncccc1C)C)C(=O)O)C
• Canonical SMILES: CC(Nc1ncnc2c1c(C)c(s2)C(=O)O)Cc1ncccc1C
• InChI: InChI=1S/C17H18N4O2S/c1-9-5-4-6-18-12(9)7-10(2)21-15-13-11(3)14(17(22)23)24-16(13)20-8-19-15/h4-6,8,10H,7H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: IUPMFERLPVKNSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.397112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6201688
• LogD (pH = 7.4): 0.37991697
• Log P: 1.7207065
• 摩尔折射率: 94.6967 cm^3
• 极化性: 35.23337 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.26
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5