3-[2-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)propyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 578094
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(NCc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cccc2)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N5O/c1-16(14-25-15-23-20-9-3-2-8-19(20)21(25)27)22-13-17-6-4-7-18(12-17)26-11-5-10-24-26/h2-12,15-16,22H,13-14H2,1H3
• InChIKey: ALGLXOOVQFXSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)propyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-({[3-(pyrazol-1-yl)phenyl]methyl}amino)propyl]quinazolin-4-one
• Synonyms: 3-(2-{[3-(1H-pyrazol-1-yl)benzyl]amino}propyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30735198
• LogD (pH = 7.4): 1.0017304
• Log P: 2.8108811
• Molar Refractivity: 107.9136 cm^3
• Polarizability: 40.5489 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -4.07
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6