1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 704119
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CC(c1nc2ccnn2c(c1)N1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H26N6/c1-16(2)18-14-20(26-19(23-18)6-9-22-26)25-11-3-10-24(12-13-25)15-17-4-7-21-8-5-17/h4-9,14,16H,3,10-13,15H2,1-2H3
• InChIKey: DCJQWZJULJUXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 5-isopropyl-7-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.076167345
• LogD (pH = 7.4): 1.6979144
• Log P: 2.6390798
• Molar Refractivity: 114.6196 cm^3
• Polarizability: 39.508034 Å^3
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -1.17
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 4