2-(adamantan-1-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 857294
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C12(c3nc(c(C(=O)NCc4nc(on4)CC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H25N5O3/c1-2-16-23-15(25-28-16)10-21-17(26)14-9-22-19(24-18(14)27)20-6-11-3-12(7-20)5-13(4-11)8-20/h9,11-13H,2-8,10H2,1H3,(H,21,26)(H,22,24,27)
• InChIKey: YJWBTVXIRPBTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.85128
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.9922361
• LogD (pH = 7.4): 3.9920905
• Log P: 3.9922395
• Molar Refractivity: 103.1678 cm^3
• Polarizability: 38.369354 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.53
• LOG S: -4.16
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 5