1-methyl-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane

• ChemBase ID: 865343
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H21N5/c1-21-10-5-11-22(13-12-21)18-14-16(15-6-3-2-4-7-15)20-17-8-9-19-23(17)18/h2-4,6-9,14H,5,10-13H2,1H3
• InChIKey: YRKCEJRTRXIFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• Synonyms: 7-(4-methyl-1,4-diazepan-1-yl)-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22951685
• LogD (pH = 7.4): 1.4781114
• Log P: 2.7904625
• Molar Refractivity: 103.1352 cm^3
• Polarizability: 36.35949 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -2.6
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2