N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 745721
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCc1ccccc1n1ccnc1)C
• InChI: InChI=1S/C21H20N6O2/c1-14-18(19(26-21(29)25-14)16-6-4-8-22-11-16)20(28)24-12-15-5-2-3-7-17(15)27-10-9-23-13-27/h2-11,13,19H,12H2,1H3,(H,24,28)(H2,25,26,29)
• InChIKey: DNDSDDMEGBBASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621781
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.34774607
• LogD (pH = 7.4): 0.15770838
• Log P: 0.19096564
• Molar Refractivity: 119.0392 cm^3
• Polarizability: 41.57687 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.22
• LOG S: -1.77
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5