2-ethyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

• ChemBase ID: 314401
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-4-19-21-13-18(14-22-19)20(24)23(15-16(2)3)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,13-14,16H,4,12,15H2,1-3H3
• InChIKey: JWDNMHDSUHRDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-isobutyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7935128
• LogD (pH = 7.4): 3.7935245
• Log P: 3.7935247
• Molar Refractivity: 94.8341 cm^3
• Polarizability: 36.36285 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.9
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7