(2S,4S)-4-amino-N,N-diethyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 348467
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12c(C(=O)N3[C@H](C(=O)N(CC)CC)C[C@@H](C3)N)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(C)nn2c1nc(C)cc2C)N)CC
• InChI: InChI=1S/C19H28N6O2/c1-6-23(7-2)18(26)15-9-14(20)10-24(15)19(27)16-13(5)22-25-12(4)8-11(3)21-17(16)25/h8,14-15H,6-7,9-10,20H2,1-5H3/t14-,15-/m0/s1
• InChIKey: KWSJIDVKYXNKCO-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.393856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.331242
• LogD (pH = 7.4): -2.1291242
• Log P: -0.3915502
• Molar Refractivity: 114.4372 cm^3
• Polarizability: 39.12731 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: -1.67
• LOG S: -1.8
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 4