3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 5172
• 分子式: C21H15F3N4O
• 平均质量: 396.3652096
• 单一同位素质量: 396.11979578
• SMILES: c1c2cnc(N)nc2ccc1c1c(=O)n(ccc1C)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)
• InChIKey: HXUZQEYFKAZBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
• 别名: 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one

登记号

• PubChem SID: 99443999; 160968602
• PubChem CID: 24812719

理论计算性质

JChem

• Acid pKa: 16.463375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.978441
• LogD (pH = 7.4): 3.98933
• Log P: 3.9894707
• 摩尔折射率: 104.8163 cm^3
• 极化性: 38.826214 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.54
• LOG S: -4.83
• 溶解度: 5.84e-03 g/l

详细说明

DrugBank - DB07528

Drug information: experimental