2-({[(5-methoxy-1H-indazol-3-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 676867
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1n[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H19N5O2/c1-24(10-17-14-9-12(26-2)7-8-16(14)22-23-17)11-18-20-15-6-4-3-5-13(15)19(25)21-18/h3-9H,10-11H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: GCBJBNFEAJLAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.655497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4378846
• LogD (pH = 7.4): 1.6310158
• Log P: 1.6362746
• Molar Refractivity: 101.3876 cm^3
• Polarizability: 38.44907 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.7
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5