(2S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 457370
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC[C@H]1C(=O)N)CC
• InChI: InChI=1S/C17H24N6O2/c1-3-21(4-2)10-12-8-19-16-13(9-20-23(16)11-12)17(25)22-7-5-6-14(22)15(18)24/h8-9,11,14H,3-7,10H2,1-2H3,(H2,18,24)/t14-/m0/s1
• InChIKey: MCAYJVCFOZTXCM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9298193
• LogD (pH = 7.4): -1.1693902
• Log P: -0.10522783
• Molar Refractivity: 105.8784 cm^3
• Polarizability: 35.683228 Å^3
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.85
• LOG S: -0.59
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 6