3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 702935
• 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)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)CCc1csc(n1)N
• InChI: InChI=1S/C12H12N4OS2/c1-7-4-9-10(19-7)14-6-16(11(9)17)3-2-8-5-18-12(13)15-8/h4-6H,2-3H2,1H3,(H2,13,15)
• InChIKey: DTUDXHRTVPFDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-6-methylthieno[2,3-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): 2.0380166
• LogD (pH = 7.4): 2.0969832
• Log P: 2.0977912
• 摩尔折射率: 77.29 cm^3
• 极化性: 27.713724 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