1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 536999
• Molecular Formular: C19H25N9O
• Molecular Mass: 395.4615
• Monoisotopic Mass: 395.21820647
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(c3ncccn3)CCC1)non2
• Canonical SMILES: C1CCCN(CC1)c1nc2nonc2nc1N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N9O/c1-2-4-10-26(9-3-1)17-18(23-16-15(22-17)24-29-25-16)27-11-6-12-28(14-13-27)19-20-7-5-8-21-19/h5,7-8H,1-4,6,9-14H2
• InChIKey: XCMXQTRKUBHBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 5-(1-azepanyl)-6-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl][1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 2.7891626
• LogD (pH = 7.4): 2.791318
• Log P: 2.7913456
• Molar Refractivity: 115.2181 cm^3
• Polarizability: 39.950733 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.62
• LOG S: -4.4
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 3