1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 15231
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c12c(N3CCC(CC3)C(=O)O)ncnc1sc(c2C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H17N3O2S/c1-8-9(2)20-13-11(8)12(15-7-16-13)17-5-3-10(4-6-17)14(18)19/h7,10H,3-6H2,1-2H3,(H,18,19)
• InChIKey: YSVHBIQVEFNKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 1-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-yl)-piperidine-4-carboxylic acid; 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

登记号

• MDL号: MFCD05840360
• PubChem SID: 160978538
• PubChem CID: 1132957

理论计算性质

• Acid pKa: 4.7252855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2333517
• LogD (pH = 7.4): 0.4780753
• Log P: 2.8876987
• 摩尔折射率: 79.2365 cm^3
• 极化性: 29.577946 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 244 - 246°C
• 疏水性(logP): 2.428

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%