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

• ChemBase ID: 666665
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N[C@@H]1CNCCC1
• Canonical SMILES: C1CC[C@@H](CN1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H19N5/c1-2-5-13(6-3-1)15-11-17(20-14-7-4-9-18-12-14)22-16(21-15)8-10-19-22/h1-3,5-6,8,10-11,14,18,20H,4,7,9,12H2/t14-/m0/s1
• InChIKey: BMHLCRKOCLEQKW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• IUPAC Traditional name: (3S)-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• Synonyms: 5-phenyl-N-[(3S)-3-piperidinyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8313245
• LogD (pH = 7.4): 0.22092175
• Log P: 2.3492785
• Molar Refractivity: 97.9205 cm^3
• Polarizability: 34.513607 Å^3
• Polar Surface Area: 54.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -2.47
• Polar Surface Area: 54.25 Å^2
• Rotatable Bonds: 3