2-methyl-7-[2-(trifluoromethyl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 782922
• 分子式: C16H14F3N3O2
• 平均质量: 337.2964696
• 单一同位素质量: 337.10381136
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H14F3N3O2/c1-9-20-13-8-22(7-6-11(13)14(23)21-9)15(24)10-4-2-3-5-12(10)16(17,18)19/h2-5H,6-8H2,1H3,(H,20,21,23)
• InChIKey: VIGLBYRXHDFHIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.472159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2353494
• LogD (pH = 7.4): 1.2046282
• Log P: 1.2357602
• 摩尔折射率: 81.9802 cm^3
• 极化性: 29.346176 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.84
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2