4-(pyridin-3-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 655270
• Molecular Formular: C17H14N6OS
• Molecular Mass: 350.39766
• Monoisotopic Mass: 350.0949801
• SMILES: n1c(noc1CNc1nc(c2cnccc2)ccn1)Cc1sccc1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H14N6OS/c1-3-12(10-18-6-1)14-5-7-19-17(21-14)20-11-16-22-15(23-24-16)9-13-4-2-8-25-13/h1-8,10H,9,11H2,(H,19,20,21)
• InChIKey: RMZCTTLWDNFATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-3-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine
• Synonyms: 4-(3-pyridinyl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.83
• LOG S: -3.65
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 96.2613 cm^3
• Polarizability: 36.288933 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.986234
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9093335
• LogD (pH = 7.4): 2.9350834
• Log P: 2.9354224