(3S)-1-benzyl-N-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine

• ChemBase ID: 477861
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: n12c(nc(cc1N[C@@H]1CN(Cc3ccccc3)CCC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N[C@H]1CCCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5/c1-15-11-20(25-19(21-15)12-16(2)23-25)22-18-9-6-10-24(14-18)13-17-7-4-3-5-8-17/h3-5,7-8,11-12,18,22H,6,9-10,13-14H2,1-2H3/t18-/m0/s1
• InChIKey: IACZSAPZPLYWLY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-N-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• IUPAC Traditional name: (3S)-1-benzyl-N-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• Synonyms: N-[(3S)-1-benzylpiperidin-3-yl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36594096
• LogD (pH = 7.4): 1.3276875
• Log P: 2.6864643
• Molar Refractivity: 112.2466 cm^3
• Polarizability: 38.49575 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -3.59
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 4