2-({[(1-ethyl-1H-indol-6-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 651678
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1cc2n(ccc2cc1)CC)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C21H22N4O/c1-3-25-11-10-16-9-8-15(12-19(16)25)13-24(2)14-20-22-18-7-5-4-6-17(18)21(26)23-20/h4-12H,3,13-14H2,1-2H3,(H,22,23,26)
• InChIKey: RQZVQNOZWLTJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1-ethyl-1H-indol-6-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({[(1-ethylindol-6-yl)methyl](methyl)amino}methyl)-3H-quinazolin-4-one
• Synonyms: 2-{[[(1-ethyl-1H-indol-6-yl)methyl](methyl)amino]methyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.65851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1148138
• LogD (pH = 7.4): 3.0239122
• Log P: 3.068658
• Molar Refractivity: 106.1633 cm^3
• Polarizability: 40.459743 Å^3
• Polar Surface Area: 49.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -4.83
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5