N-[3-(1H-imidazol-1-yl)propyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 628323
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCCCn1cncc1
• InChI: InChI=1S/C15H15N5O2/c21-14-11-4-1-2-5-12(11)18-13(19-14)15(22)17-6-3-8-20-9-7-16-10-20/h1-2,4-5,7,9-10H,3,6,8H2,(H,17,22)(H,18,19,21)
• InChIKey: GPAHENDFYHUUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.837049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4181218
• LogD (pH = 7.4): -0.079164535
• Log P: -0.084447466
• Molar Refractivity: 82.7096 cm^3
• Polarizability: 30.000154 Å^3
• Polar Surface Area: 88.38 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: 0.49
• LOG S: -3.86
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5