N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase ID: 679177
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H19N5O2/c1-9-7-11(3)20(15(22)18-9)6-5-16-14(21)13-8-10(2)17-12(4)19-13/h7-8H,5-6H2,1-4H3,(H,16,21)
• InChIKey: HUCQQDQJTXBRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33545923
• LogD (pH = 7.4): 0.33557343
• Log P: 0.33557495
• Molar Refractivity: 83.8434 cm^3
• Polarizability: 30.650354 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.2
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4