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

• ChemBase ID: 590530
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1c(onc1CCOC)CN1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-26-11-6-17-22-19(27-23-17)13-24-9-4-15(5-10-24)16-12-18(21-14-20-16)25-7-2-3-8-25/h12,14-15H,2-11,13H2,1H3
• InChIKey: LPHWGSMJLGGZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.6097664
• LogD (pH = 7.4): 1.878538
• Log P: 1.9741125
• Molar Refractivity: 105.6561 cm^3
• Polarizability: 38.95174 Å^3
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.56
• LOG S: -1.39
• Polar Surface Area: 80.41 Å^2
• Rotatable Bonds: 7