1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 489242
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H24N6/c1-2-16-14-19(25-18(22-16)7-9-21-25)24-11-5-10-23(12-13-24)15-17-6-3-4-8-20-17/h3-4,6-9,14H,2,5,10-13,15H2,1H3
• InChIKey: MOEQLQUCQXZMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24736239
• LogD (pH = 7.4): 1.8575796
• Log P: 2.1775653
• Molar Refractivity: 109.5229 cm^3
• Polarizability: 37.66666 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: 1.68
• LOG S: -0.78
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 4