N6-cyclopropyl-N5-(oxolan-2-ylmethyl)-N5-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 437450
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1c2c(nc(c1N(Cc1ncccc1)CC1OCCC1)NC1CC1)non2
• Canonical SMILES: C1COC(C1)CN(c1nc2nonc2nc1NC1CC1)Cc1ccccn1
• InChI: InChI=1S/C18H21N7O2/c1-2-8-19-13(4-1)10-25(11-14-5-3-9-26-14)18-17(20-12-6-7-12)21-15-16(22-18)24-27-23-15/h1-2,4,8,12,14H,3,5-7,9-11H2,(H,20,21,23)
• InChIKey: WONCWVRRIQTINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopropyl-N5-(oxolan-2-ylmethyl)-N5-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-cyclopropyl-N5-(oxolan-2-ylmethyl)-N5-(pyridin-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-cyclopropyl-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.501156
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7623641
• LogD (pH = 7.4): 1.7798678
• Log P: 1.7800959
• Molar Refractivity: 103.6154 cm^3
• Polarizability: 36.71111 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.69
• LOG S: -3.91
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7