5-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 422562
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: C1(c2nc(c3c4c(cnc3C)CNCC4)no2)(C(C1)(C)C)c1sccc1
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1(CC1(C)C)c1cccs1)CCNC2
• InChI: InChI=1S/C20H22N4OS/c1-12-16(14-6-7-21-9-13(14)10-22-12)17-23-18(25-24-17)20(11-19(20,2)3)15-5-4-8-26-15/h4-5,8,10,21H,6-7,9,11H2,1-3H3
• InChIKey: NEGXZNDFUVRBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-{5-[2,2-dimethyl-1-(2-thienyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8157652
• LogD (pH = 7.4): 2.3758495
• Log P: 3.9223228
• Molar Refractivity: 123.9213 cm^3
• Polarizability: 39.467735 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -3.67
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3