N-{2-[methyl(phenyl)amino]propyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 841997
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(c(=O)[nH]cnc1)C(=O)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C15H18N4O2/c1-11(19(2)12-6-4-3-5-7-12)8-17-14(20)13-9-16-10-18-15(13)21/h3-7,9-11H,8H2,1-2H3,(H,17,20)(H,16,18,21)
• InChIKey: DHOKPZQEFPBOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[methyl(phenyl)amino]propyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{2-[methyl(phenyl)amino]propyl}-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-{2-[methyl(phenyl)amino]propyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.154488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72879833
• LogD (pH = 7.4): 0.7652507
• Log P: 0.77253366
• Molar Refractivity: 80.5888 cm^3
• Polarizability: 30.227049 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.1
• LOG S: -2.51
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5