(2S)-2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetamide

• ChemBase ID: 578796
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(nc(nc(c1C)CC)N)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: CCc1nc(N)nc(c1C)N[C@@H](c1ccccc1)C(=O)N
• InChI: InChI=1S/C15H19N5O/c1-3-11-9(2)14(20-15(17)18-11)19-12(13(16)21)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,16,21)(H3,17,18,19,20)/t12-/m0/s1
• InChIKey: BLPASEOFYUTAMG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetamide
• Synonyms: (2S)-2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.772025
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.20437568
• LogD (pH = 7.4): 1.5134966
• Log P: 1.9196287
• Molar Refractivity: 84.4003 cm^3
• Polarizability: 30.667469 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.72
• LOG S: -2.63
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5