3-(5-amino-2-methylphenyl)-6-(4-methyl-1,4-diazepan-1-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 101804
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(c(=O)c2cc(N3CCN(CCC3)C)ccc2nc1)c1cc(N)ccc1C
• Canonical SMILES: CN1CCCN(CC1)c1ccc2c(c1)c(=O)n(cn2)c1cc(N)ccc1C
• InChI: InChI=1S/C21H25N5O/c1-15-4-5-16(22)12-20(15)26-14-23-19-7-6-17(13-18(19)21(26)27)25-9-3-8-24(2)10-11-25/h4-7,12-14H,3,8-11,22H2,1-2H3
• InChIKey: BCBOIHTUHDYREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-2-methylphenyl)-6-(4-methyl-1,4-diazepan-1-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(5-amino-2-methylphenyl)-6-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-one
• Synonyms: 3-(5-amino-2-methylphenyl)-6-(4-methylperhydro-1,4-diazepin-1-yl)-3H-quinazolin-4-one

Database IDs

• PubChem SID: 162105638
• PubChem CID: 22238161

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6729147
• LogD (pH = 7.4): 1.0677129
• Log P: 2.305995
• Molar Refractivity: 112.6594 cm^3
• Polarizability: 40.642643 Å^3
• Polar Surface Area: 65.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true