4-(furan-3-yl)-N,6-dimethyl-2-oxo-N-(quinolin-6-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 646612
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)N(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)N(Cc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C21H20N4O3/c1-13-18(19(24-21(27)23-13)16-7-9-28-12-16)20(26)25(2)11-14-5-6-17-15(10-14)4-3-8-22-17/h3-10,12,19H,11H2,1-2H3,(H2,23,24,27)
• InChIKey: YGOXXUMOISXMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-yl)-N,6-dimethyl-2-oxo-N-(quinolin-6-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-(furan-3-yl)-N,6-dimethyl-2-oxo-N-(quinolin-6-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4-(3-furyl)-N,6-dimethyl-2-oxo-N-(quinolin-6-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.582687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1307206
• LogD (pH = 7.4): 1.1665685
• Log P: 1.1670498
• Molar Refractivity: 104.5791 cm^3
• Polarizability: 40.70456 Å^3
• Polar Surface Area: 87.47 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: 1.95
• LOG S: -3.61
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4