3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 740933
• 分子式: C12H12N4OS2
• 平均质量: 292.37988
• 单一同位素质量: 292.04525302
• SMILES: c12c(ncn(c1=O)CCc1nc(sc1)N)c(cs2)C
• Canonical SMILES: Nc1scc(n1)CCn1cnc2c(c1=O)scc2C
• InChI: InChI=1S/C12H12N4OS2/c1-7-4-18-10-9(7)14-6-16(11(10)17)3-2-8-5-19-12(13)15-8/h4-6H,2-3H2,1H3,(H2,13,15)
• InChIKey: CYMRMGDDEOQDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.731464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8724767
• LogD (pH = 7.4): 1.930993
• Log P: 1.9317952
• 摩尔折射率: 77.8991 cm^3
• 极化性: 27.702734 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.18
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3