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

• ChemBase编号: 425921
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: c1(=O)c2c(ncn1C(Cn1nccc1)C)scc2C
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)C(Cn1cccn1)C
• InChI: InChI=1S/C13H14N4OS/c1-9-7-19-12-11(9)13(18)17(8-14-12)10(2)6-16-5-3-4-15-16/h3-5,7-8,10H,6H2,1-2H3
• InChIKey: YANMENOZIZONIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-(1H-pyrazol-1-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-[1-(pyrazol-1-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-3-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]thieno[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): 2.053728
• LogD (pH = 7.4): 2.0544243
• Log P: 2.054433
• 摩尔折射率: 86.5142 cm^3
• 极化性: 27.388992 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: 1.29
• LOG S: -2.31
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3