4-{7-[3-(trifluoromethyl)benzoyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 442333
• 分子式: C19H19F3N4O2
• 平均质量: 392.3749696
• 单一同位素质量: 392.14601053
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H19F3N4O2/c20-19(21,22)14-3-1-2-13(10-14)18(27)26-5-4-15-16(11-26)23-12-24-17(15)25-6-8-28-9-7-25/h1-3,10,12H,4-9,11H2
• InChIKey: MNYAUECLJUTROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[3-(trifluoromethyl)benzoyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{7-[3-(trifluoromethyl)benzoyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 4-(4-morpholinyl)-7-[3-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5385902
• LogD (pH = 7.4): 2.5551949
• Log P: 2.5554109
• 摩尔折射率: 98.7844 cm^3
• 极化性: 35.395794 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.77
• LOG S: -2.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3