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

• ChemBase ID: 564524
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H27N5O2/c1-25(11-16-9-23-26(2)12-16)19(28)17-10-22-20(24-18(17)27)21-6-13-3-14(7-21)5-15(4-13)8-21/h9-10,12-15H,3-8,11H2,1-2H3,(H,22,24,27)
• InChIKey: QYXDIUPQXKFSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.864873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4177306
• LogD (pH = 7.4): 3.4176683
• Log P: 3.417814
• Molar Refractivity: 117.7735 cm^3
• Polarizability: 40.0052 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -3.06
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4