(2S,4S)-4-amino-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 389372
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C16H22N6O2/c1-9(2)20-15(23)13-4-11(17)8-21(13)16(24)12-6-19-22-7-10(3)5-18-14(12)22/h5-7,9,11,13H,4,8,17H2,1-3H3,(H,20,23)/t11-,13-/m0/s1
• InChIKey: FJXIZMOXMRDZKT-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.74514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4439836
• LogD (pH = 7.4): -2.2419167
• Log P: -0.50433946
• Molar Refractivity: 99.9192 cm^3
• Polarizability: 33.778343 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -3.07
• LOG S: -0.3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 3