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

• ChemBase编号: 463377
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(C(F)(F)F)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H17F3N4O2/c1-23(2)16-21-13-9-24(8-7-11(13)14(25)22-16)15(26)10-5-3-4-6-12(10)17(18,19)20/h3-6H,7-9H2,1-2H3,(H,21,22,25)
• InChIKey: MEHBWEZRZHWGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[2-(trifluoromethyl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[2-(trifluoromethyl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-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: 8.256787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4777583
• LogD (pH = 7.4): 1.4487183
• Log P: 1.4989668
• 摩尔折射率: 90.8483 cm^3
• 极化性: 32.325497 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2