4-(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 864772
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1c(onc1COC)CN1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCC(C1)c1nc(C)nc(c1)N1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-14-20-16(10-18(21-14)25-8-3-4-9-25)15-6-5-7-24(11-15)12-19-22-17(13-26-2)23-27-19/h10,15H,3-9,11-13H2,1-2H3
• InChIKey: HDDKMVCGRWSICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-2-methyl-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1714281
• LogD (pH = 7.4): 2.442769
• Log P: 2.5294685
• Molar Refractivity: 105.4271 cm^3
• Polarizability: 38.951626 Å^3
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.13
• LOG S: -1.87
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 6