3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile

• ChemBase编号: 86348
• 分子式: C20H14Cl2N4O2
• 平均质量: 413.25676
• 单一同位素质量: 412.04938107
• SMILES: n1c(cc(nc1N/C=C(/C(=O)c1c(oc(c1)c1ccc(cc1)Cl)C)\C#N)C)Cl
• Canonical SMILES: N#C/C(=C\Nc1nc(C)cc(n1)Cl)/C(=O)c1cc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H14Cl2N4O2/c1-11-7-18(22)26-20(25-11)24-10-14(9-23)19(27)16-8-17(28-12(16)2)13-3-5-15(21)6-4-13/h3-8,10H,1-2H3,(H,24,25,26)
• InChIKey: VTPGRXNOPHIMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile
• IUPAC传统名: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile
• 别名: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-{[5-(4-chlorophenyl)-2-methyl-3-furyl]carbonyl}acrylonitrile

登记号

• MDL号: MFCD00832876
• PubChem SID: 162073464
• PubChem CID: 2798537

理论计算性质

• Acid pKa: 9.805199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.164014
• LogD (pH = 7.4): 4.1632485
• Log P: 4.1648803
• 摩尔折射率: 110.6798 cm^3
• 极化性: 41.464638 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true