(2R)-2-amino-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpentanamide

• ChemBase ID: 719613
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(=O)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)NCc1[nH]c2c(n1)cc(c(c2)C)C)N)C
• InChI: InChI=1S/C16H24N4O/c1-9(2)5-12(17)16(21)18-8-15-19-13-6-10(3)11(4)7-14(13)20-15/h6-7,9,12H,5,8,17H2,1-4H3,(H,18,21)(H,19,20)/t12-/m1/s1
• InChIKey: ZDNSRSPEFJOYNH-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpentanamide
• Synonyms: N~1~-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.945841
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8551165
• LogD (pH = 7.4): 1.1286101
• Log P: 2.2028728
• Molar Refractivity: 83.8223 cm^3
• Polarizability: 33.808533 Å^3
• Polar Surface Area: 83.8 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: 2.55
• LOG S: -3.48
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5