(2S,4R)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 329932
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cnc(nc1)C(C)(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cnc(nc1)C(C)(C)C)N
• InChI: InChI=1S/C15H25N5O/c1-15(2,3)14-18-6-10(7-19-14)8-20-9-11(16)5-12(20)13(21)17-4/h6-7,11-12H,5,8-9,16H2,1-4H3,(H,17,21)/t11-,12+/m1/s1
• InChIKey: RZDZMVHFAVOSCJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.90138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5837684
• LogD (pH = 7.4): -1.3830353
• Log P: 0.56606555
• Molar Refractivity: 82.657 cm^3
• Polarizability: 32.247753 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -2.55
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4