4-(5,6-dimethylpyrimidin-4-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 370022
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c1(N2CC(OCCC2)CN2CCCCC2)c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-14-15(2)18-13-19-17(14)21-9-6-10-22-16(12-21)11-20-7-4-3-5-8-20/h13,16H,3-12H2,1-2H3
• InChIKey: XCQRGDMAIOGADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6-dimethylpyrimidin-4-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(5,6-dimethylpyrimidin-4-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-(5,6-dimethylpyrimidin-4-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1731303
• LogD (pH = 7.4): 0.96217304
• Log P: 2.1672654
• Molar Refractivity: 90.8683 cm^3
• Polarizability: 34.220016 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.38
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3