(2S,4R)-4-amino-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 649918
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(C)n2c(n1)cc(n2)C)N)CC
• InChI: InChI=1S/C18H26N6O2/c1-5-22(6-2)18(26)15-9-13(19)10-23(15)17(25)14-8-12(4)24-16(20-14)7-11(3)21-24/h7-8,13,15H,5-6,9-10,19H2,1-4H3/t13-,15+/m1/s1
• InChIKey: JYZMGZQISGOTSP-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.391865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0768929
• LogD (pH = 7.4): -1.87462
• Log P: -0.13707006
• Molar Refractivity: 109.4737 cm^3
• Polarizability: 37.36654 Å^3
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.95
• LOG S: -2.31
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 4