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

• ChemBase编号: 837571
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c12c(c(sc1ncnc2N(CCc1nc(on1)C(C)C)C)C(=O)O)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)O)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H19N5O3S/c1-8(2)14-19-10(20-24-14)5-6-21(4)13-11-9(3)12(16(22)23)25-15(11)18-7-17-13/h7-8H,5-6H2,1-4H3,(H,22,23)
• InChIKey: UAXVGZSTGLPLQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.378325
• 摩尔折射率: 95.9195 cm^3
• 极化性: 35.013336 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.369445
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5217378
• LogD (pH = 7.4): 0.34363684

Provided by Chembridge

• Log P: 2.95
• LOG S: -4.35
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1