1,7-dimethyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 645001
• 分子式: C15H15F3N4O4
• 平均质量: 372.2992096
• 单一同位素质量: 372.10453964
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1CC(C(F)(F)F)OCC1)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCOC(C2)C(F)(F)F)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C15H15F3N4O4/c1-7-5-8(10-11(19-7)21(2)14(25)20-12(10)23)13(24)22-3-4-26-9(6-22)15(16,17)18/h5,9H,3-4,6H2,1-2H3,(H,20,23,25)
• InChIKey: SLFASFQRNOKPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,7-dimethyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 1,7-dimethyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.956103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21336924
• LogD (pH = 7.4): 0.20175713
• Log P: 0.2135242
• 摩尔折射率: 82.7067 cm^3
• 极化性: 29.930794 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -2.45
• LOG S: -1.13
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 2