1-{2-[methyl({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethyl}cyclopentan-1-ol

• ChemBase ID: 454524
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1c(onc1C(C)C)c1cnc(N(CCC2(O)CCCC2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C(C)C)CCC1(O)CCCC1
• InChI: InChI=1S/C18H26N4O2/c1-13(2)16-20-17(24-21-16)14-6-7-15(19-12-14)22(3)11-10-18(23)8-4-5-9-18/h6-7,12-13,23H,4-5,8-11H2,1-3H3
• InChIKey: ZYITUVNZEJAVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethyl}cyclopentan-1-ol
• IUPAC Traditional name: 1-(2-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl](methyl)amino}ethyl)cyclopentan-1-ol
• Synonyms: 1-{2-[[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl](methyl)amino]ethyl}cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.740938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5095615
• LogD (pH = 7.4): 3.5988793
• Log P: 3.6001523
• Molar Refractivity: 105.6472 cm^3
• Polarizability: 36.027645 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -4.61
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 6