6-methyl-5-[5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 601434
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(nc(on1)CSCCN1CCCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CSCCN1CCCC1)CCNC2
• InChI: InChI=1S/C18H25N5OS/c1-13-17(15-4-5-19-10-14(15)11-20-13)18-21-16(24-22-18)12-25-9-8-23-6-2-3-7-23/h11,19H,2-10,12H2,1H3
• InChIKey: KTFRNNHWGRZYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 3-methyl-4-[5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 6-methyl-5-[5-({[2-(1-pyrrolidinyl)ethyl]thio}methyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.695819
• LogD (pH = 7.4): -1.4124234
• Log P: 1.5468491
• Molar Refractivity: 113.7616 cm^3
• Polarizability: 39.57637 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -1.89
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6