1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 556029
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: c12c(nc(nc1CN(C(=O)C(c1ccc(C(F)(F)F)cc1)O)CC2)C)N(C)C
• Canonical SMILES: O=C(C(c1ccc(cc1)C(F)(F)F)O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C19H21F3N4O2/c1-11-23-15-10-26(9-8-14(15)17(24-11)25(2)3)18(28)16(27)12-4-6-13(7-5-12)19(20,21)22/h4-7,16,27H,8-10H2,1-3H3
• InChIKey: SFEVUGOPQPDSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
• 别名: 2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxo-1-[4-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 12.4159975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6014671
• LogD (pH = 7.4): 2.7928982
• Log P: 2.7959852
• 摩尔折射率: 99.7239 cm^3
• 极化性: 36.15423 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.78
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4