N-[(2,5-dimethylphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 679881
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(C(=O)NCc2c(ccc(c2)C)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cc(C)ccc1C
• InChI: InChI=1S/C16H20N4O/c1-4-17-16-19-9-14(10-20-16)15(21)18-8-13-7-11(2)5-6-12(13)3/h5-7,9-10H,4,8H2,1-3H3,(H,18,21)(H,17,19,20)
• InChIKey: RHIZJTWLRKQUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-(2,5-dimethylbenzyl)-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.704042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3836503
• LogD (pH = 7.4): 2.3837385
• Log P: 2.3837397
• Molar Refractivity: 86.2808 cm^3
• Polarizability: 31.157564 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.32
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5