1-(3-{[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propyl)piperidin-3-ol

• ChemBase ID: 626659
• Molecular Formular: C18H29N7O2
• Molecular Mass: 375.46856
• Monoisotopic Mass: 375.2382732
• SMILES: c12nc(c(nc1non2)NCCCN1CC(O)CCC1)N1CCCCCC1
• Canonical SMILES: OC1CCCN(C1)CCCNc1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C18H29N7O2/c26-14-7-5-9-24(13-14)10-6-8-19-17-18(25-11-3-1-2-4-12-25)21-16-15(20-17)22-27-23-16/h14,26H,1-13H2,(H,19,20,22)
• InChIKey: RBTVUKPVRISQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propyl)piperidin-3-ol
• IUPAC Traditional name: 1-(3-{[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propyl)piperidin-3-ol
• Synonyms: 1-(3-{[6-(1-azepanyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]amino}propyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886338
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.5425422
• LogD (pH = 7.4): 0.173224
• Log P: 1.4566714
• Molar Refractivity: 109.347 cm^3
• Polarizability: 38.664703 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.77
• LOG S: -3.13
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 6