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

• ChemBase编号: 412217
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c12c(c(sc1ncnc2N(Cc1nc(on1)CC(C)C)C)C(=O)O)C
• Canonical SMILES: CC(Cc1onc(n1)CN(c1ncnc2c1c(C)c(s2)C(=O)O)C)C
• InChI: InChI=1S/C16H19N5O3S/c1-8(2)5-11-19-10(20-24-11)6-21(4)14-12-9(3)13(16(22)23)25-15(12)18-7-17-14/h7-8H,5-6H2,1-4H3,(H,22,23)
• InChIKey: WTEODBFWHKCYKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.344861
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5221549
• LogD (pH = 7.4): 0.3442746
• Log P: 3.4046235
• 摩尔折射率: 95.7952 cm^3
• 极化性: 35.086834 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.52
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6