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

• ChemBase ID: 574047
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nn2c(c1)nc(cc2C)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)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C17H24N6O2/c1-9(2)19-16(24)14-6-12(18)8-22(14)17(25)13-7-15-20-10(3)5-11(4)23(15)21-13/h5,7,9,12,14H,6,8,18H2,1-4H3,(H,19,24)/t12-,14+/m1/s1
• InChIKey: SXSSINPUGQDADN-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2406187
• LogD (pH = 7.4): -2.0385303
• Log P: -0.30097905
• Molar Refractivity: 104.2472 cm^3
• Polarizability: 35.535816 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: -1.85
• LOG S: -1.44
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 3