(2R)-2-amino-N,4-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pentanamide

• ChemBase ID: 653020
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1ccncc1C)C)N)C
• InChI: InChI=1S/C14H23N3O/c1-10(2)7-13(15)14(18)17(4)9-12-5-6-16-8-11(12)3/h5-6,8,10,13H,7,9,15H2,1-4H3/t13-/m1/s1
• InChIKey: LKFVSTMSNMFUSA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N,4-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pentanamide
• IUPAC Traditional name: (2R)-2-amino-N,4-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pentanamide
• Synonyms: N~1~-methyl-N~1~-[(3-methylpyridin-4-yl)methyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6148727
• LogD (pH = 7.4): 0.27055162
• Log P: 1.3360305
• Molar Refractivity: 73.2834 cm^3
• Polarizability: 28.658798 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -0.62
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5