3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propanamide

• ChemBase编号: 468764
• 分子式: C15H16F3N5O3
• 平均质量: 371.3144496
• 单一同位素质量: 371.12052406
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O3/c1-9-8-10(15(16,17)18)21-11(20-9)2-5-19-12(24)3-6-23-7-4-13(25)22-14(23)26/h4,7-8H,2-3,5-6H2,1H3,(H,19,24)(H,22,25,26)
• InChIKey: CNDFOTOFBSYBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.761973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.734297
• LogD (pH = 7.4): 0.7324715
• Log P: 0.7343385
• 摩尔折射率: 84.0491 cm^3
• 极化性: 30.957438 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.64
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 7