5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 233282
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCC(CC1)C)c(c(s2)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H21N3OS/c1-9-4-6-18(7-5-9)8-12-16-14(19)13-10(2)11(3)20-15(13)17-12/h9H,4-8H2,1-3H3,(H,16,17,19)
• InChIKey: ZADWZLVDUBCSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD04634798
• PubChem SID: 164289192
• PubChem CID: 2420360

理论计算性质

• Acid pKa: 9.289758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1060793
• LogD (pH = 7.4): 2.873404
• Log P: 2.9080443
• 摩尔折射率: 83.8727 cm^3
• 极化性: 30.8779 Å^3
• 极化表面积: 44.7 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

• 疏水性(logP): 2.618

产品相关信息

• 纯度: 95%