6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 863833
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n12c(=O)c(C(=O)N3C[C@H](C4CC4)[C@H](C3)N)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(=O)c(c[nH]2)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H19N5O2/c1-8-4-13-17-5-10(15(22)20(13)18-8)14(21)19-6-11(9-2-3-9)12(16)7-19/h4-5,9,11-12,17H,2-3,6-7,16H2,1H3/t11-,12+/m1/s1
• InChIKey: QNOICDIJIXGCRW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.897362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.615883
• LogD (pH = 7.4): -2.610841
• Log P: -0.78599024
• Molar Refractivity: 81.3885 cm^3
• Polarizability: 30.694649 Å^3
• Polar Surface Area: 93.25 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: -1.34
• LOG S: -1.56
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 2