N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 619762
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: [nH]1c(C(=O)NCc2nc3c(c(n2)C)CCCC3)cccc1=O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H18N4O2/c1-10-11-5-2-3-6-12(11)19-14(18-10)9-17-16(22)13-7-4-8-15(21)20-13/h4,7-8H,2-3,5-6,9H2,1H3,(H,17,22)(H,20,21)
• InChIKey: BQZDHBULWHSLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.574751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9744815
• LogD (pH = 7.4): 0.9720056
• Log P: 0.97465193
• Molar Refractivity: 84.507 cm^3
• Polarizability: 30.90143 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -2.93
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3