5-ethyl-6-methyl-2-[2-(morpholin-4-yl)-2-oxoethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 233275
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c12c(c(=O)[nH]c(n1)CC(=O)N1CCOCC1)c(c(s2)C)CC
• Canonical SMILES: CCc1c(C)sc2c1c(=O)[nH]c(n2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C15H19N3O3S/c1-3-10-9(2)22-15-13(10)14(20)16-11(17-15)8-12(19)18-4-6-21-7-5-18/h3-8H2,1-2H3,(H,16,17,20)
• InChIKey: ZCGDGVFVMGIULV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04636923
• PubChem SID: 164289185
• PubChem CID: 4665709

理论计算性质

• Acid pKa: 9.388181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6375588
• LogD (pH = 7.4): 1.6340206
• Log P: 1.6378669
• 摩尔折射率: 85.3883 cm^3
• 极化性: 31.345419 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.733

产品相关信息

• 纯度: 95%