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

• ChemBase编号: 713271
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c12c(c(sc1ncnc2NC(c1nc(no1)CC(C)C)C)C(=O)O)C
• Canonical SMILES: CC(Cc1noc(n1)C(Nc1ncnc2c1c(C)c(s2)C(=O)O)C)C
• InChI: InChI=1S/C16H19N5O3S/c1-7(2)5-10-20-14(24-21-10)9(4)19-13-11-8(3)12(16(22)23)25-15(11)18-6-17-13/h6-7,9H,5H2,1-4H3,(H,22,23)(H,17,18,19)
• InChIKey: AXSRQNDBEJNNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.370475
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.401205
• LogD (pH = 7.4): 0.22307725
• Log P: 3.2565057
• 摩尔折射率: 96.0543 cm^3
• 极化性: 35.086407 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.45
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6