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

• ChemBase ID: 517906
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C1(=C(NC(=O)NC1CCc1ccccc1)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: O=C1NC(CCc2ccccc2)C(=C(N1)C)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(19(26)25(3)13-17-21-11-12-24(17)2)16(23-20(27)22-14)10-9-15-7-5-4-6-8-15/h4-8,11-12,16H,9-10,13H2,1-3H3,(H2,22,23,27)
• InChIKey: QYMAAGCKOOCYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7376375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23202546
• LogD (pH = 7.4): 0.76307917
• Log P: 0.780752
• Molar Refractivity: 104.6789 cm^3
• Polarizability: 39.49924 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -3.29
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6