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

• ChemBase编号: 427065
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(c2sccc2ncn1)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1ncnc2c1scc2)C(=O)O
• InChI: InChI=1S/C15H19N3O3S/c1-21-7-5-15(14(19)20)4-2-6-18(9-15)13-12-11(3-8-22-12)16-10-17-13/h3,8,10H,2,4-7,9H2,1H3,(H,19,20)
• InChIKey: ZIIZDXZZDBPQIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.714791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4348674
• LogD (pH = 7.4): -0.3181402
• Log P: 2.094649
• 摩尔折射率: 84.4423 cm^3
• 极化性: 32.932327 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.1
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5