N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 571621
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(C(=O)NCc2nc(cc(n2)C)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H18N6O/c1-4-15-14-17-6-11(7-18-14)13(21)16-8-12-19-9(2)5-10(3)20-12/h5-7H,4,8H2,1-3H3,(H,16,21)(H,15,17,18)
• InChIKey: DOIUXIZVZSAPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441939
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2130988
• LogD (pH = 7.4): 0.2134843
• Log P: 0.21348958
• Molar Refractivity: 81.5564 cm^3
• Polarizability: 29.400917 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.18
• LOG S: -2.75
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5