1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 331699
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c12c(N3CCN(CCC3)CCCc3ccccc3)ncnc1onc2C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-16-18-19(21-15-22-20(18)26-23-16)25-12-6-11-24(13-14-25)10-5-9-17-7-3-2-4-8-17/h2-4,7-8,15H,5-6,9-14H2,1H3
• InChIKey: BCTGJJIJZAPSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 3-methyl-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]isoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29868722
• LogD (pH = 7.4): 1.1777545
• Log P: 2.9992747
• Molar Refractivity: 104.6623 cm^3
• Polarizability: 39.33662 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -3.09
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5