3-(4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-oxobutyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 608517
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H30N4O3/c1-23(2)15-21(28)10-6-13-24(14-11-21)19(26)9-5-12-25-16-22-18-8-4-3-7-17(18)20(25)27/h3-4,7-8,16,28H,5-6,9-15H2,1-2H3
• InChIKey: KEDKSDWUMDHTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-oxobutyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-4-oxobutyl)quinazolin-4-one
• Synonyms: 3-(4-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-4-oxobutyl)-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9073167
• LogD (pH = 7.4): -1.3965284
• Log P: 0.3703201
• Molar Refractivity: 111.2283 cm^3
• Polarizability: 41.55727 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.42
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6