N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 735164
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12n(nc(c1)C(=O)N[C@@H]1[C@H](c3c(C1)cccc3)N)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C18H19N5O/c1-10-7-11(2)23-16(20-10)9-15(22-23)18(24)21-14-8-12-5-3-4-6-13(12)17(14)19/h3-7,9,14,17H,8,19H2,1-2H3,(H,21,24)/t14-,17-/m0/s1
• InChIKey: OXUIISRBMWAXQC-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2856836
• LogD (pH = 7.4): 0.19698717
• Log P: 1.5309827
• Molar Refractivity: 102.3303 cm^3
• Polarizability: 34.666798 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.34
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 2