(2R)-2-amino-N-(isoquinolin-5-ylmethyl)-N,4-dimethylpentanamide

• ChemBase ID: 545320
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1cccc2c1ccnc2)C)N)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)9-16(18)17(21)20(3)11-14-6-4-5-13-10-19-8-7-15(13)14/h4-8,10,12,16H,9,11,18H2,1-3H3/t16-/m1/s1
• InChIKey: NALLVUKGZLAKKO-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-(isoquinolin-5-ylmethyl)-N,4-dimethylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-(isoquinolin-5-ylmethyl)-N,4-dimethylpentanamide
• Synonyms: N~1~-(isoquinolin-5-ylmethyl)-N~1~-methyl-D-leucinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97279894
• LogD (pH = 7.4): 0.75034434
• Log P: 1.8120857
• Molar Refractivity: 84.6924 cm^3
• Polarizability: 34.44895 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: 1.82
• LOG S: -2.84
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5