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

• ChemBase ID: 364443
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c12c(cnn1cc(cn2)CN1CC(CN(C)C)(O)CCC1)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)15-21(27)9-6-10-25(16-21)13-17-11-22-20-19(12-23-26(20)14-17)18-7-4-3-5-8-18/h3-5,7-8,11-12,14,27H,6,9-10,13,15-16H2,1-2H3
• InChIKey: XQDLNUSKGXGWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.458831
• LogD (pH = 7.4): -0.11674864
• Log P: 1.9594705
• Molar Refractivity: 118.8647 cm^3
• Polarizability: 42.883503 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -1.32
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5