2-methyl-N-(1,4-oxazepan-6-ylmethyl)-5-propylpyrimidin-4-amine

• ChemBase ID: 426409
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1c(c(cnc1C)CCC)NCC1CNCCOC1
• Canonical SMILES: CCCc1cnc(nc1NCC1CNCCOC1)C
• InChI: InChI=1S/C14H24N4O/c1-3-4-13-9-16-11(2)18-14(13)17-8-12-7-15-5-6-19-10-12/h9,12,15H,3-8,10H2,1-2H3,(H,16,17,18)
• InChIKey: HRBPQSXWJAXJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-5-propylpyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-5-propylpyrimidin-4-amine
• Synonyms: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-5-propylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.605848
• LogD (pH = 7.4): -0.7384757
• Log P: 1.3966163
• Molar Refractivity: 78.4535 cm^3
• Polarizability: 29.425402 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -1.38
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5