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

• ChemBase ID: 738427
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H22N4O2/c1-11-9-13(10-17(23)20-11)18(24)19-8-7-16-21-12(2)14-5-3-4-6-15(14)22-16/h9-10H,3-8H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: XBTZZFXUFKYMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.967004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1808655
• LogD (pH = 7.4): 1.1810985
• Log P: 1.1812104
• Molar Refractivity: 93.7194 cm^3
• Polarizability: 34.575275 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.44
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4