(2S)-2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-4-methylpentanamide

• ChemBase ID: 789372
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c1(ncnc(c1)COC)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: COCc1ncnc(c1)N[C@H](C(=O)N)CC(C)C
• InChI: InChI=1S/C12H20N4O2/c1-8(2)4-10(12(13)17)16-11-5-9(6-18-3)14-7-15-11/h5,7-8,10H,4,6H2,1-3H3,(H2,13,17)(H,14,15,16)/t10-/m0/s1
• InChIKey: RMNWKOHBMAGVCP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}-4-methylpentanamide
• Synonyms: N~2~-[6-(methoxymethyl)pyrimidin-4-yl]-L-leucinamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.956391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5550454
• LogD (pH = 7.4): 0.56796753
• Log P: 0.56813484
• Molar Refractivity: 70.3488 cm^3
• Polarizability: 26.32949 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -1.99
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7