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

• ChemBase ID: 846077
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: n1c(onc1c1cc(c(cc1)OC)OC)C(Nc1ncnc(c1)COC)C
• Canonical SMILES: COCc1ncnc(c1)NC(c1onc(n1)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C18H21N5O4/c1-11(21-16-8-13(9-24-2)19-10-20-16)18-22-17(23-27-18)12-5-6-14(25-3)15(7-12)26-4/h5-8,10-11H,9H2,1-4H3,(H,19,20,21)
• InChIKey: KKUWMAOQICTAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.509306
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.3006144
• LogD (pH = 7.4): 2.3137784
• Log P: 2.3139489
• Molar Refractivity: 111.6616 cm^3
• Polarizability: 37.78832 Å^3
• Polar Surface Area: 104.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.63
• LOG S: -3.49
• Polar Surface Area: 104.42 Å^2
• Rotatable Bonds: 8