4-(1H-1,3-benzodiazol-1-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 390844
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1(C2(C(=O)O)CCN(c3c4sccc4ncn3)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1scc2)n1cnc2c1cccc2
• InChI: InChI=1S/C19H17N5O2S/c25-18(26)19(24-12-22-13-3-1-2-4-15(13)24)6-8-23(9-7-19)17-16-14(5-10-27-16)20-11-21-17/h1-5,10-12H,6-9H2,(H,25,26)
• InChIKey: YXFPALMMQBKDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.42016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8126502
• LogD (pH = 7.4): 0.33671197
• Log P: 1.938896
• 摩尔折射率: 101.8851 cm^3
• 极化性: 40.588963 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3