(2R)-2-amino-N-cyclopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pentanamide

• ChemBase ID: 577602
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: N(C(=O)[C@@H](CC(C)C)N)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: CC(C[C@H](C(=O)N(C1CC1)Cc1nccn1C)N)C
• InChI: InChI=1S/C14H24N4O/c1-10(2)8-12(15)14(19)18(11-4-5-11)9-13-16-6-7-17(13)3/h6-7,10-12H,4-5,8-9,15H2,1-3H3/t12-/m1/s1
• InChIKey: SMSNMKWUHPHENS-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-cyclopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pentanamide
• IUPAC Traditional name: (2R)-2-amino-N-cyclopropyl-4-methyl-N-[(1-methylimidazol-2-yl)methyl]pentanamide
• Synonyms: N~1~-cyclopropyl-N~1~-[(1-methyl-1H-imidazol-2-yl)methyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5391982
• LogD (pH = 7.4): -0.39292848
• Log P: 0.6842185
• Molar Refractivity: 74.7888 cm^3
• Polarizability: 29.322971 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.73
• LOG S: -1.75
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6