1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase ID: 512620
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCC(CC1)(c1ncccc1)O)non2
• Canonical SMILES: OC1(CCN(CC1)c1nc2nonc2nc1N1CCCCCC1)c1ccccn1
• InChI: InChI=1S/C20H25N7O2/c28-20(15-7-3-4-10-21-15)8-13-27(14-9-20)19-18(26-11-5-1-2-6-12-26)22-16-17(23-19)25-29-24-16/h3-4,7,10,28H,1-2,5-6,8-9,11-14H2
• InChIKey: DVDSGKIGBMCZDR-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-(pyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(pyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[6-(1-azepanyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-(2-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365873
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.331623
• LogD (pH = 7.4): 2.37181
• Log P: 2.3723497
• Molar Refractivity: 112.8914 cm^3
• Polarizability: 40.302326 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.9
• LOG S: -4.84
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 3