4-methoxy-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 251998
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c12c(sc(c1C)C(=O)O)nc(nc2OC)CN1CCCCC1
• Canonical SMILES: COc1nc(CN2CCCCC2)nc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C15H19N3O3S/c1-9-11-13(21-2)16-10(8-18-6-4-3-5-7-18)17-14(11)22-12(9)15(19)20/h3-8H2,1-2H3,(H,19,20)
• InChIKey: SMNUTPVLSOTQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-methoxy-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-methoxy-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD07847877
• PubChem SID: 164307908
• PubChem CID: 9106666

理论计算性质

• Acid pKa: 2.8456597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37606996
• LogD (pH = 7.4): -0.31293282
• Log P: 0.42091334
• 摩尔折射率: 85.0686 cm^3
• 极化性: 32.58541 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.848

产品相关信息

• 纯度: 95%