7-[4-(trifluoromethoxy)benzenesulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 730031
• 分子式: C14H12F3N3O4S
• 平均质量: 375.3229896
• 单一同位素质量: 375.05006154
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]cn2)CC1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=c1[nH]cnc2c1CCN(C2)S(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H12F3N3O4S/c15-14(16,17)24-9-1-3-10(4-2-9)25(22,23)20-6-5-11-12(7-20)18-8-19-13(11)21/h1-4,8H,5-7H2,(H,18,19,21)
• InChIKey: FHHUCTCIUXWFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(trifluoromethoxy)benzenesulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[4-(trifluoromethoxy)benzenesulfonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[4-(trifluoromethoxy)phenyl]sulfonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4956608
• LogD (pH = 7.4): 1.4915658
• Log P: 1.495715
• 摩尔折射率: 77.6658 cm^3
• 极化性: 30.85602 Å^3
• 极化表面积: 88.07 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.22
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 2