N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 780470
• Molecular Formular: C18H24N6O2S
• Molecular Mass: 388.48716
• Monoisotopic Mass: 388.16814504
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCc1scc(n1)C(C)(C)C)C
• InChI: InChI=1S/C18H24N6O2S/c1-9-13(15(24-17(26)22-9)14-10(2)20-8-21-14)16(25)19-6-12-23-11(7-27-12)18(3,4)5/h7-8,15H,6H2,1-5H3,(H,19,25)(H,20,21)(H2,22,24,26)
• InChIKey: UIXJFOVOFMEDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methyl-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.275604
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.47988513
• LogD (pH = 7.4): 0.2037285
• Log P: 0.24124068
• Molar Refractivity: 103.5008 cm^3
• Polarizability: 39.101192 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.85
• LOG S: -3.61
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 5