1-(2-methylpropyl)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepane

• ChemBase ID: 669768
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c12c(cnn1cc(cn2)CN1CCN(CC(C)C)CCC1)c1ccccc1
• Canonical SMILES: CC(CN1CCCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C22H29N5/c1-18(2)15-25-9-6-10-26(12-11-25)16-19-13-23-22-21(14-24-27(22)17-19)20-7-4-3-5-8-20/h3-5,7-8,13-14,17-18H,6,9-12,15-16H2,1-2H3
• InChIKey: NHIICSWFAKTUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpropyl)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepane
• Synonyms: 6-[(4-isobutyl-1,4-diazepan-1-yl)methyl]-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.091414385
• LogD (pH = 7.4): 1.0337104
• Log P: 3.3929772
• Molar Refractivity: 122.1122 cm^3
• Polarizability: 44.15004 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: 2.17
• LOG S: -2.7
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 5