4-({1-azabicyclo[2.2.2]octan-3-yl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 765692
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(c(sc1ncnc2NC1CN2CCC1CC2)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(NC1CN3CCC1CC3)ncn2
• InChI: InChI=1S/C15H18N4O2S/c1-8-11-13(16-7-17-14(11)22-12(8)15(20)21)18-10-6-19-4-2-9(10)3-5-19/h7,9-10H,2-6H2,1H3,(H,20,21)(H,16,17,18)
• InChIKey: QFPFLYPAXUNOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-azabicyclo[2.2.2]octan-3-yl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{1-azabicyclo[2.2.2]octan-3-ylamino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-(1-azabicyclo[2.2.2]oct-3-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -1.68

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.257597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6925549
• LogD (pH = 7.4): -0.7269854
• Log P: -0.69213647
• 摩尔折射率: 86.5741 cm^3
• 极化性: 32.302433 Å^3
• 极化表面积: 78.35 Å^2