1'-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 612320
• Molecular Formular: C22H31N7
• Molecular Mass: 393.52844
• Monoisotopic Mass: 393.26409403
• SMILES: c12n(ncc1CN1CCC3(c4c([nH]cn4)CCN3CCC)CC1)c(cc(n2)C)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cnn3c1nc(C)cc3C)nc[nH]2
• InChI: InChI=1S/C22H31N7/c1-4-8-28-9-5-19-20(24-15-23-19)22(28)6-10-27(11-7-22)14-18-13-25-29-17(3)12-16(2)26-21(18)29/h12-13,15H,4-11,14H2,1-3H3,(H,23,24)
• InChIKey: NAFLXEZARYPOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1245596
• LogD (pH = 7.4): 0.56532633
• Log P: 1.4782476
• Molar Refractivity: 127.1637 cm^3
• Polarizability: 44.08959 Å^3
• Polar Surface Area: 65.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -2.38
• Polar Surface Area: 65.35 Å^2
• Rotatable Bonds: 4