1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase ID: 827852
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c12c(cnn1cc(cn2)CN1C(CN2CCCC2)CCCC1)c1ccccc1
• Canonical SMILES: C1CCN(C(C1)CN1CCCC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H29N5/c1-2-8-20(9-3-1)22-15-25-28-17-19(14-24-23(22)28)16-27-13-5-4-10-21(27)18-26-11-6-7-12-26/h1-3,8-9,14-15,17,21H,4-7,10-13,16,18H2
• InChIKey: FEEBXOMJWKVXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2-(pyrrolidin-1-ylmethyl)piperidine
• Synonyms: 3-phenyl-6-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07315211
• LogD (pH = 7.4): 1.1979072
• Log P: 3.57617
• Molar Refractivity: 124.8248 cm^3
• Polarizability: 45.255424 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -2.93
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 5