6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 660510
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nc(on1)C1COCC1)c1c2c(CN(C(=O)c3[nH]ccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1COCC1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H21N5O3/c1-12-17(18-23-19(28-24-18)13-5-8-27-11-13)15-4-7-25(10-14(15)9-22-12)20(26)16-3-2-6-21-16/h2-3,6,9,13,21H,4-5,7-8,10-11H2,1H3
• InChIKey: ZHVDSHPSOBJXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 6-methyl-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 6-methyl-2-(1H-pyrrol-2-ylcarbonyl)-5-[5-(tetrahydro-3-furanyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2365268
• LogD (pH = 7.4): 1.2596917
• Log P: 1.2599959
• Molar Refractivity: 114.3865 cm^3
• Polarizability: 38.80403 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.05
• LOG S: -3.31
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 3