(2S,3S)-3-methyl-2-{[2-(propan-2-yl)pyrimidin-5-yl]formamido}pentanamide

• ChemBase ID: 556160
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: N(C(=O)c1cnc(nc1)C(C)C)[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C14H22N4O2/c1-5-9(4)11(12(15)19)18-14(20)10-6-16-13(8(2)3)17-7-10/h6-9,11H,5H2,1-4H3,(H2,15,19)(H,18,20)/t9-,11-/m0/s1
• InChIKey: LZLLGLVDTIAFCJ-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-{[2-(propan-2-yl)pyrimidin-5-yl]formamido}pentanamide
• IUPAC Traditional name: (2S,3S)-2-[(2-isopropylpyrimidin-5-yl)formamido]-3-methylpentanamide
• Synonyms: N~2~-[(2-isopropylpyrimidin-5-yl)carbonyl]-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Log P: 1.304725
• Molar Refractivity: 76.5205 cm^3
• Polarizability: 29.10825 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.219971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3047167
• LogD (pH = 7.4): 1.3047243

供应商提供(Chembridge)

• Log P: 1.05
• LOG S: -2.13
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2