N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 626771
• Molecular Formular: C17H13ClN6OS
• Molecular Mass: 384.84272
• Monoisotopic Mass: 384.05600775
• SMILES: n1c(noc1c1cnc(NCc2nc(sc2)N)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)NCc1csc(n1)N
• InChI: InChI=1S/C17H13ClN6OS/c18-12-3-1-2-10(6-12)15-23-16(25-24-15)11-4-5-14(20-7-11)21-8-13-9-26-17(19)22-13/h1-7,9H,8H2,(H2,19,22)(H,20,21)
• InChIKey: ZOXHGQCBAKTPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.0879755
• Log P: 4.08996
• Molar Refractivity: 123.8145 cm^3
• Polarizability: 38.47494 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.575508
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.949701

供应商提供(Chembridge)

• Log P: 3.1
• LOG S: -5.78
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2