(2S,3S)-2-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-3-methylpentanamide

• ChemBase ID: 534983
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: c1(nc(nc(c1C)C)N)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1nc(N)nc(c1C)C)C
• InChI: InChI=1S/C12H21N5O/c1-5-6(2)9(10(13)18)16-11-7(3)8(4)15-12(14)17-11/h6,9H,5H2,1-4H3,(H2,13,18)(H3,14,15,16,17)/t6-,9-/m0/s1
• InChIKey: WXRRIUFAPKSYNB-RCOVLWMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-3-methylpentanamide
• Synonyms: N~2~-(2-amino-5,6-dimethylpyrimidin-4-yl)-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.615156
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6011525
• LogD (pH = 7.4): 0.6484181
• Log P: 1.1834916
• Molar Refractivity: 73.506 cm^3
• Polarizability: 26.618017 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: 2.3
• LOG S: -1.74
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5