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

• ChemBase编号: 599791
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: c12c(nc([nH]c1=O)C)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)C
• InChI: InChI=1S/C17H16F3N3O3/c1-9-21-13-8-23(7-6-12(13)15(25)22-9)16(26)14(24)10-2-4-11(5-3-10)17(18,19)20/h2-5,14,24H,6-8H2,1H3,(H,21,22,25)
• InChIKey: IIRNXBVCAASVAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.221886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50069016
• LogD (pH = 7.4): 0.49501625
• Log P: 0.5007671
• 摩尔折射率: 87.3698 cm^3
• 极化性: 32.048992 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: 1.41
• LOG S: -3.08
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2