4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazine-1-carbaldehyde

• ChemBase ID: 650156
• Molecular Formular: C14H15N7O2S
• Molecular Mass: 345.3796
• Monoisotopic Mass: 345.10079376
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C14H15N7O2S/c22-9-20-3-5-21(6-4-20)14-13(15-8-10-2-1-7-24-10)16-11-12(17-14)19-23-18-11/h1-2,7,9H,3-6,8H2,(H,15,16,18)
• InChIKey: SXIURLQLHZKYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperazine-1-carbaldehyde
• Synonyms: 4-{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.198496
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9703394
• LogD (pH = 7.4): 0.9703395
• Log P: 0.9703395
• Molar Refractivity: 93.5493 cm^3
• Polarizability: 32.094955 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -2.74
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4