1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 643219
• 分子式: C15H14F3N3O2
• 平均质量: 325.2857696
• 单一同位素质量: 325.10381136
• SMILES: c1(c(=O)n(CC2Oc3c(c(nc(n3)C)C)C2)ccc1)C(F)(F)F
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2/c1-8-11-6-10(23-13(11)20-9(2)19-8)7-21-5-3-4-12(14(21)22)15(16,17)18/h3-5,10H,6-7H2,1-2H3
• InChIKey: PTCBCCWHCVTPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2372677
• LogD (pH = 7.4): 2.2829165
• Log P: 2.2835307
• 摩尔折射率: 77.9573 cm^3
• 极化性: 28.003708 Å^3
• 极化表面积: 55.32 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: 1.87
• LOG S: -3.17
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3