2-{[(2-amino-9H-purin-6-yl)(methyl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 627321
• Molecular Formular: C15H14N8O
• Molecular Mass: 322.32466
• Monoisotopic Mass: 322.12905711
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: Nc1nc(N(Cc2nc3ccccc3c(=O)[nH]2)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H14N8O/c1-23(13-11-12(18-7-17-11)21-15(16)22-13)6-10-19-9-5-3-2-4-8(9)14(24)20-10/h2-5,7H,6H2,1H3,(H,19,20,24)(H3,16,17,18,21,22)
• InChIKey: AOKNEDMCRKMYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-amino-9H-purin-6-yl)(methyl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[(2-amino-9H-purin-6-yl)(methyl)amino]methyl}-3H-quinazolin-4-one
• Synonyms: 2-{[(2-amino-9H-purin-6-yl)(methyl)amino]methyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.371288
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.7298675
• LogD (pH = 7.4): 0.72649807
• Log P: 0.73058665
• Molar Refractivity: 91.8047 cm^3
• Polarizability: 32.43836 Å^3
• Polar Surface Area: 125.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.58
• LOG S: -2.05
• Polar Surface Area: 129.47 Å^2
• Rotatable Bonds: 3