6-amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

• ChemBase ID: 6125
• Molecular Formular: C14H12N6OS
• Molecular Mass: 312.34968
• Monoisotopic Mass: 312.07933003
• SMILES: [nH]1c2c(nc1NCc1cccs1)cc1c(c(=O)[nH]c(N)n1)c2
• Canonical SMILES: Nc1nc2cc3nc([nH]c3cc2c(=O)[nH]1)NCc1cccs1
• InChI: InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)
• InChIKey: IQKMJWDYMFWZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one
• IUPAC Traditional name: 6-amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H-imidazo[4,5-g]quinazolin-8-one
• Synonyms: 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Database IDs

• PubChem SID: 160969550; 99444985
• PubChem CID: 24741808

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.907805
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4901427
• LogD (pH = 7.4): 1.5764961
• Log P: 1.5777024
• Molar Refractivity: 86.2688 cm^3
• Polarizability: 31.675718 Å^3
• Polar Surface Area: 108.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.02
• LOG S: -3.4
• Solubility (Water): 1.24e-01 g/l

DETAILS

DrugBank - DB08514

Drug information: experimental