2-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 721240
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-21-12-16(18(25)22-13)19(26)23-17(15-6-4-3-5-7-15)8-10-24-11-9-20-14(24)2/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,23,26)(H,21,22,25)
• InChIKey: FXCWMCVTYDUZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.020981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6438957
• LogD (pH = 7.4): 0.114888735
• Log P: 0.2540688
• Molar Refractivity: 97.6723 cm^3
• Polarizability: 37.254032 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -3.21
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6