6-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 820761
• 分子式: C17H14FN5OS
• 平均质量: 355.3893632
• 单一同位素质量: 355.09030931
• SMILES: c1(c2c(c3c(s2)ncn(c3=O)C)C)n(nc(n1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C17H14FN5OS/c1-9-13-16(19-8-22(3)17(13)24)25-14(9)15-20-10(2)21-23(15)12-6-4-11(18)5-7-12/h4-8H,1-3H3
• InChIKey: RARZSRGYNDBAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0049267
• LogD (pH = 7.4): 3.0049384
• Log P: 3.0049384
• 摩尔折射率: 106.3653 cm^3
• 极化性: 35.203003 Å^3
• 极化表面积: 63.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.38
• 极化表面积: 65.6 Å^2