3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 5158
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: n1cc2c(nc1N)ccc(c2)c1c(=O)n(ccc1C)c1ccc2c(c1)NCC2(C)C
• Canonical SMILES: Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1ccc2c(c1)NCC2(C)C
• InChI: InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)
• InChIKey: LHLGUOHREUTYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methylpyridin-2-one
• 别名: 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one

登记号

• PubChem SID: 99443985; 160968588
• PubChem CID: 24812717

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.463371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.342706
• LogD (pH = 7.4): 3.3669488
• Log P: 3.3672626
• 摩尔折射率: 121.2157 cm^3
• 极化性: 45.60007 Å^3
• 极化表面积: 84.14 Å^2

ALOGPS 2.1

• 溶解度: 1.12e-02 g/l
• Log P: 3.5
• LOG S: -4.55

详细说明

DrugBank - DB07514

Drug information: experimental