6-methyl-2-oxo-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 700406
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCc1nc(on1)C(C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H22N6O3/c1-10(2)17-22-13(24-27-17)6-8-20-16(25)14-11(3)21-18(26)23-15(14)12-5-4-7-19-9-12/h4-5,7,9-10,15H,6,8H2,1-3H3,(H,20,25)(H2,21,23,26)
• InChIKey: GXIPASHWYWEQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-4-methyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6-methyl-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300348
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.19000672
• LogD (pH = 7.4): 0.25350365
• Log P: 0.2543966
• Molar Refractivity: 99.5591 cm^3
• Polarizability: 36.96703 Å^3
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.3
• LOG S: -2.17
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 6