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

• ChemBase ID: 432198
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C12(c3nc(c(C(=O)NCc4nc(on4)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H23N5O3/c1-10-22-15(24-27-10)9-20-16(25)14-8-21-18(23-17(14)26)19-5-11-2-12(6-19)4-13(3-11)7-19/h8,11-13H,2-7,9H2,1H3,(H,20,25)(H,21,23,26)
• InChIKey: QLZVOXQQIODUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.851329
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3432662
• LogD (pH = 7.4): 3.3431206
• Log P: 3.3432696
• Molar Refractivity: 98.5409 cm^3
• Polarizability: 36.540806 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.0
• LOG S: -3.6
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 4