1-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)cyclohexan-1-ol

• ChemBase ID: 862828
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(noc1c1cnc(NCC2(O)CCCCC2)cc1)C1CC1
• Canonical SMILES: OC1(CCCCC1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H22N4O2/c22-17(8-2-1-3-9-17)11-19-14-7-6-13(10-18-14)16-20-15(21-23-16)12-4-5-12/h6-7,10,12,22H,1-5,8-9,11H2,(H,18,19)
• InChIKey: AGRCCFLWLKWATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)cyclohexan-1-ol
• IUPAC Traditional name: 1-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)cyclohexan-1-ol
• Synonyms: 1-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}methyl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7131927
• LogD (pH = 7.4): 2.8293962
• Log P: 2.83111
• Molar Refractivity: 99.3458 cm^3
• Polarizability: 33.465244 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.72
• LOG S: -5.02
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5