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

• ChemBase ID: 361812
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1=C(C)NC(=O)NC1c1cccnc1)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)10-25-11-21-8-15(25)9-22-18(26)16-13(3)23-19(27)24-17(16)14-5-4-6-20-7-14/h4-8,11-12,17H,9-10H2,1-3H3,(H,22,26)(H2,23,24,27)
• InChIKey: BAYHKWXZQFZXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548232
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8418487
• LogD (pH = 7.4): -0.3360969
• Log P: -0.3026885
• Molar Refractivity: 102.564 cm^3
• Polarizability: 38.611702 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.44
• LOG S: -0.96
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6