N-butyl-2-(dimethylamino)-4-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

• ChemBase ID: 864351
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CCCC)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1C)N(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-5-6-14-25(15-10-13-18-11-8-7-9-12-18)20(26)19-16-22-21(24(3)4)23-17(19)2/h7-9,11-12,16H,5-6,14-15H2,1-4H3
• InChIKey: IQPCUBQNDYTFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-(dimethylamino)-4-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-butyl-2-(dimethylamino)-4-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• Synonyms: N-butyl-2-(dimethylamino)-4-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7871835
• LogD (pH = 7.4): 3.788132
• Log P: 3.788144
• Molar Refractivity: 104.6783 cm^3
• Polarizability: 39.33966 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.53
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8