(2S,4S)-4-amino-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 603864
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(n2c(nc1)ccn2)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C16H22N6O2/c1-9(2)20-15(23)13-6-11(17)8-21(13)16(24)12-7-18-14-4-5-19-22(14)10(12)3/h4-5,7,9,11,13H,6,8,17H2,1-3H3,(H,20,23)/t11-,13-/m0/s1
• InChIKey: YUMZQXAQROQQTM-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7578788
• LogD (pH = 7.4): -2.5557775
• Log P: -0.8181996
• Molar Refractivity: 100.0277 cm^3
• Polarizability: 33.772514 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.62
• LOG S: -1.54
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 3