3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase编号: 4579
• 分子式: C23H17F3N4O
• 平均质量: 422.4024896
• 单一同位素质量: 422.13544584
• SMILES: c1c2c(nc(n1)N)ccc(c2)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Nc1ncc2c(n1)ccc(c2)c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
• InChIKey: YEIASMOUYNOXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC传统名: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• 别名: 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

登记号

• PubChem SID: 99443396; 160968011
• PubChem CID: 15991573

理论计算性质

JChem

• Acid pKa: 11.489231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.391039
• LogD (pH = 7.4): 5.4050865
• Log P: 5.4053025
• 摩尔折射率: 115.1315 cm^3
• 极化性: 43.394997 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.34
• LOG S: -5.63
• 溶解度: 9.88e-04 g/l

详细说明

DrugBank - DB06925

Drug information: experimental