2-(2-{[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]amino}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 429413
• Molecular Formular: C19H15ClN6O
• Molecular Mass: 378.815
• Monoisotopic Mass: 378.09958681
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNc1nc(c2cc(Cl)ccc2)cnn1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H15ClN6O/c20-13-5-3-4-12(10-13)16-11-22-26-19(24-16)21-9-8-17-23-15-7-2-1-6-14(15)18(27)25-17/h1-7,10-11H,8-9H2,(H,21,24,26)(H,23,25,27)
• InChIKey: VXNVNYAWOZEZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896156
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5685124
• LogD (pH = 7.4): 2.5693047
• Log P: 2.5704322
• Molar Refractivity: 107.8246 cm^3
• Polarizability: 39.54569 Å^3
• Polar Surface Area: 92.16 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: 2.91
• LOG S: -5.33
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5