2-(adamantan-1-yl)-4-hydroxy-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 358412
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C12(c3nc(c(C(=O)NC(c4cn(nc4)C)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H27N5O2/c1-12(16-9-23-26(2)11-16)24-18(27)17-10-22-20(25-19(17)28)21-6-13-3-14(7-21)5-15(4-13)8-21/h9-15H,3-8H2,1-2H3,(H,24,27)(H,22,25,28)
• InChIKey: JCOKRCPSNXFKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-hydroxy-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-4-hydroxy-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.866787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5926418
• LogD (pH = 7.4): 3.5925767
• Log P: 3.5927217
• Molar Refractivity: 117.2956 cm^3
• Polarizability: 40.004997 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.68
• LOG S: -4.27
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4