N-(cyclopropylmethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 702173
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCC1CC1
• InChI: InChI=1S/C13H13N3O2/c17-12-9-3-1-2-4-10(9)15-11(16-12)13(18)14-7-8-5-6-8/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17)
• InChIKey: LRLOQEHPOZBBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-(cyclopropylmethyl)-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.796036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92840075
• LogD (pH = 7.4): 0.80312496
• Log P: 0.93034536
• Molar Refractivity: 67.8457 cm^3
• Polarizability: 24.693983 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -3.51
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3