2-({[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 570113
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(c1ncc(Cn2cncc2)cc1)C
• Canonical SMILES: CN(c1ccc(cn1)Cn1cncc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N6O/c1-24(12-17-22-16-5-3-2-4-15(16)19(26)23-17)18-7-6-14(10-21-18)11-25-9-8-20-13-25/h2-10,13H,11-12H2,1H3,(H,22,23,26)
• InChIKey: JLIUMYLRNQPDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({[5-(imidazol-1-ylmethyl)pyridin-2-yl](methyl)amino}methyl)-3H-quinazolin-4-one
• Synonyms: 2-{[[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl](methyl)amino]methyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.650268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8583054
• LogD (pH = 7.4): 1.6890692
• Log P: 1.7625234
• Molar Refractivity: 101.9381 cm^3
• Polarizability: 36.67079 Å^3
• Polar Surface Area: 75.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.44
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5