(2S,3S)-2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-methylpentanamide

• ChemBase ID: 408699
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1(nc(cc(n1)C)C1CCC1)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C15H24N4O/c1-4-9(2)13(14(16)20)19-15-17-10(3)8-12(18-15)11-6-5-7-11/h8-9,11,13H,4-7H2,1-3H3,(H2,16,20)(H,17,18,19)/t9-,13-/m0/s1
• InChIKey: RQLOPEWLZBKXNO-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-methylpentanamide
• Synonyms: N~2~-(4-cyclobutyl-6-methylpyrimidin-2-yl)-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.279868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1923318
• LogD (pH = 7.4): 2.2593372
• Log P: 2.2602737
• Molar Refractivity: 80.0426 cm^3
• Polarizability: 30.260748 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: 2.52
• LOG S: -3.37
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6