1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 752135
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C22H30N6O2/c29-21(25-9-1-2-10-25)17-5-3-11-27(16-17)18-6-13-26(14-7-18)22(30)19-15-20-23-8-4-12-28(20)24-19/h4,8,12,15,17-18H,1-3,5-7,9-11,13-14,16H2
• InChIKey: QWZHTZAPLCMBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7177193
• LogD (pH = 7.4): -1.3555558
• Log P: 0.6388466
• Molar Refractivity: 125.109 cm^3
• Polarizability: 43.42463 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.39
• LOG S: -3.17
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 3