1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-amine

• ChemBase ID: 847668
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c12c(cnn1cc(cn2)CN1CCC(CC1)N)c1ccccc1
• Canonical SMILES: NC1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H21N5/c19-16-6-8-22(9-7-16)12-14-10-20-18-17(11-21-23(18)13-14)15-4-2-1-3-5-15/h1-5,10-11,13,16H,6-9,12,19H2
• InChIKey: ZYFMCRAKTTUEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-amine
• IUPAC Traditional name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-amine
• Synonyms: 1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0882587
• LogD (pH = 7.4): -1.4012277
• Log P: 1.4527725
• Molar Refractivity: 102.8343 cm^3
• Polarizability: 36.7632 Å^3
• Polar Surface Area: 59.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -0.82
• Polar Surface Area: 59.45 Å^2
• Rotatable Bonds: 3