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

• ChemBase编号: 448905
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c12c(c(sc1ncnc2N(Cc1nc(no1)C1CC1)C)C(=O)O)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)O)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H15N5O3S/c1-7-10-13(16-6-17-14(10)24-11(7)15(21)22)20(2)5-9-18-12(19-23-9)8-3-4-8/h6,8H,3-5H2,1-2H3,(H,21,22)
• InChIKey: KVYUHGCLSUVXLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.343239
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8601922
• LogD (pH = 7.4): -0.31767395
• Log P: 2.744371
• 摩尔折射率: 89.4179 cm^3
• 极化性: 32.553253 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.54
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5