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

• ChemBase编号: 819882
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c12c(ncn(c1=O)C(Cn1nccc1)C)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)C(Cn1cccn1)C
• InChI: InChI=1S/C14H16N4OS/c1-3-11-7-12-13(20-11)15-9-18(14(12)19)10(2)8-17-6-4-5-16-17/h4-7,9-10H,3,8H2,1-2H3
• InChIKey: RIEWVDPUVJDUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[1-(1H-pyrazol-1-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-[1-(pyrazol-1-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-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): 2.6305175
• LogD (pH = 7.4): 2.6314297
• Log P: 2.631441
• 摩尔折射率: 91.0533 cm^3
• 极化性: 29.225153 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.86
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4