7-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 719409
• 分子式: C16H14F3N3O3
• 平均质量: 353.2958696
• 单一同位素质量: 353.09872598
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(c1ccc(C(F)(F)F)cc1)O)CC2
• Canonical SMILES: O=C(C(c1ccc(cc1)C(F)(F)F)O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H14F3N3O3/c17-16(18,19)10-3-1-9(2-4-10)13(23)15(25)22-6-5-11-12(7-22)20-8-21-14(11)24/h1-4,8,13,23H,5-7H2,(H,20,21,24)
• InChIKey: MSIOVEZPARGNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{hydroxy[4-(trifluoromethyl)phenyl]acetyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45200792
• LogD (pH = 7.4): 0.44791928
• Log P: 0.4520684
• 摩尔折射率: 82.8793 cm^3
• 极化性: 30.242634 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.46
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3