N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 817287
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: n1c(onc1CCNC(=O)c1c(nc(nc1)c1cnccc1)O)C1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H20N6O3/c26-17(14-11-22-16(24-18(14)27)13-6-3-8-20-10-13)21-9-7-15-23-19(28-25-15)12-4-1-2-5-12/h3,6,8,10-12H,1-2,4-5,7,9H2,(H,21,26)(H,22,24,27)
• InChIKey: OOWWTIAIEOLHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.75178
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1425624
• LogD (pH = 7.4): 3.150255
• Log P: 3.1505451
• Molar Refractivity: 112.7267 cm^3
• Polarizability: 38.21105 Å^3
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.58
• LOG S: -3.32
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 6