(2S,3S)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanamide

• ChemBase ID: 678539
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(nc(ncc1CC)C)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1nc(C)ncc1CC)C
• InChI: InChI=1S/C13H22N4O/c1-5-8(3)11(12(14)18)17-13-10(6-2)7-15-9(4)16-13/h7-8,11H,5-6H2,1-4H3,(H2,14,18)(H,15,16,17)/t8-,11-/m0/s1
• InChIKey: JQWJHOINKSAWGK-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanamide
• Synonyms: (2S,3S)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4948845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5405504
• LogD (pH = 7.4): 2.1884243
• Log P: 2.208868
• Molar Refractivity: 73.4935 cm^3
• Polarizability: 27.306566 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.1
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6