6-methoxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 690952
• Molecular Formular: C10H13N5O3
• Molecular Mass: 251.24192
• Monoisotopic Mass: 251.1018393
• SMILES: n1c(noc1COC)CNc1ncnc(c1)OC
• Canonical SMILES: COCc1onc(n1)CNc1ncnc(c1)OC
• InChI: InChI=1S/C10H13N5O3/c1-16-5-10-14-8(15-18-10)4-11-7-3-9(17-2)13-6-12-7/h3,6H,4-5H2,1-2H3,(H,11,12,13)
• InChIKey: WSBBUBBPIUBRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-methoxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• Synonyms: 6-methoxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.895314
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.48599306
• LogD (pH = 7.4): 0.56671053
• Log P: 0.5678449
• Molar Refractivity: 65.6398 cm^3
• Polarizability: 23.2664 Å^3
• Polar Surface Area: 95.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.03
• LOG S: -2.37
• Polar Surface Area: 95.19 Å^2
• Rotatable Bonds: 6