3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 778904
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: c12c(=O)n(cnc1scc2C)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)Cn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C13H14N4OS/c1-3-17-6-10(4-15-17)5-16-8-14-12-11(13(16)18)9(2)7-19-12/h4,6-8H,3,5H2,1-2H3
• InChIKey: XREMIJSSCIUMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(1-ethylpyrazol-4-yl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9169825
• LogD (pH = 7.4): 1.9174128
• Log P: 1.9174184
• 摩尔折射率: 87.3676 cm^3
• 极化性: 27.308249 Å^3
• 极化表面积: 50.49 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: 0
• Log P: 1.22
• LOG S: -2.25
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3