1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase编号: 97804
• 分子式: C13H9ClF3N5O2
• 平均质量: 359.6910696
• 单一同位素质量: 359.03968689
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)NCCn1c(=O)[nH]c(=O)c(c1)C#N
• Canonical SMILES: N#Cc1cn(CCNc2ncc(cc2Cl)C(F)(F)F)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H9ClF3N5O2/c14-9-3-8(13(15,16)17)5-20-10(9)19-1-2-22-6-7(4-18)11(23)21-12(22)24/h3,5-6H,1-2H2,(H,19,20)(H,21,23,24)
• InChIKey: LDOOVXMCUJAASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC传统名: 1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• 别名: 1-[2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]ethyl]-5-cyano-1,2,3,4-tetrahydropyrimidine-2,4-dione

登记号

• MDL号: MFCD00172995
• PubChem SID: 162084350
• PubChem CID: 1473895

理论计算性质

• Acid pKa: 1.949497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.625774
• LogD (pH = 7.4): -0.62947536
• Log P: -0.4426865
• 摩尔折射率: 79.1375 cm^3
• 极化性: 28.195055 Å^3
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 215-217°C

安全信息

• 保存注意事项: Irritant