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

• ChemBase ID: 5158
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-methylpyridin-2-one
• Synonyms: 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one

Database IDs

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.463371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.342706
• LogD (pH = 7.4): 3.3669488
• Log P: 3.3672626
• Molar Refractivity: 121.2157 cm^3
• Polarizability: 45.60007 Å^3
• Polar Surface Area: 84.14 Å^2

ALOGPS 2.1

• Solubility (Water): 1.12e-02 g/l
• Log P: 3.5
• LOG S: -4.55

DETAILS

DrugBank - DB07514

Drug information: experimental