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

• ChemBase编号: 419666
• 分子式: C15H15N5O4S
• 平均质量: 361.3757
• 单一同位素质量: 361.08447499
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(on1)C1OCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H15N5O4S/c1-7-10-12(17-6-18-14(10)25-11(7)15(21)22)16-5-9-19-13(24-20-9)8-3-2-4-23-8/h6,8H,2-5H2,1H3,(H,21,22)(H,16,17,18)
• InChIKey: AQLCZZLKZXVMFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.381472
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.18007234
• LogD (pH = 7.4): -1.3583013
• Log P: 1.6637129
• 摩尔折射率: 91.5236 cm^3
• 极化性: 33.375572 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.46
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 5