5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine

• ChemBase编号: 4931
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1nc(c(c(n1)N)c1ccc(cc1)N(C)C)C#Cc1cnc(cc1)N1CCOCC1
• Canonical SMILES: CN(c1ccc(cc1)c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
• InChIKey: AINVOEOJEKKMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine
• IUPAC传统名: 5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine
• 别名: 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE

登记号

• PubChem SID: 99443751; 160968363
• PubChem CID: 11987868

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2963517
• LogD (pH = 7.4): 3.343171
• Log P: 3.3437843
• 摩尔折射率: 116.4253 cm^3
• 极化性: 45.1845 Å^3
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -4.36
• 溶解度: 1.76e-02 g/l

详细说明

DrugBank - DB07280

Drug information: experimental