3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 684156
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H16N6O2/c1-24-8-4-7-15(24)13-9-14(23-22-13)18(26)19-10-16-20-12-6-3-2-5-11(12)17(25)21-16/h2-9H,10H2,1H3,(H,19,26)(H,22,23)(H,20,21,25)
• InChIKey: DMBHXVRVTYHEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187953
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0026355
• LogD (pH = 7.4): 0.99654716
• Log P: 1.0031538
• Molar Refractivity: 98.726 cm^3
• Polarizability: 36.482304 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.71
• LOG S: -3.2
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 4