5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(9H-purin-6-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 421570
• Molecular Formular: C19H18N8O
• Molecular Mass: 374.39922
• Monoisotopic Mass: 374.16035724
• SMILES: c1(nc(on1)C1CC1)c1c2c(CN(c3c4c([nH]cn4)ncn3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CC1)CCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H18N8O/c1-10-14(16-25-19(28-26-16)11-2-3-11)13-4-5-27(7-12(13)6-20-10)18-15-17(22-8-21-15)23-9-24-18/h6,8-9,11H,2-5,7H2,1H3,(H,21,22,23,24)
• InChIKey: KCKCRCOJJJXRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(9H-purin-6-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(9H-purin-6-yl)-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-methyl-2-(9H-purin-6-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.838595
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0202973
• LogD (pH = 7.4): 2.2534103
• Log P: 2.2624388
• Molar Refractivity: 114.5514 cm^3
• Polarizability: 38.640865 Å^3
• Polar Surface Area: 109.51 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: 1.75
• LOG S: -3.42
• Polar Surface Area: 109.51 Å^2
• Rotatable Bonds: 3