2-(adamantan-1-yl)-4-hydroxy-N-(3-hydroxy-3-methylbutyl)-N-methylpyrimidine-5-carboxamide

• ChemBase ID: 664254
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)CCC(O)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2,27)4-5-24(3)18(26)16-12-22-19(23-17(16)25)21-9-13-6-14(10-21)8-15(7-13)11-21/h12-15,27H,4-11H2,1-3H3,(H,22,23,25)
• InChIKey: USBWDXOTHYIJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-hydroxy-N-(3-hydroxy-3-methylbutyl)-N-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-hydroxy-N-(3-hydroxy-3-methylbutyl)-N-methylpyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-4-hydroxy-N-(3-hydroxy-3-methylbutyl)-N-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.86901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2957888
• LogD (pH = 7.4): 3.2956486
• Log P: 3.2957919
• Molar Refractivity: 104.4722 cm^3
• Polarizability: 39.825165 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.83
• LOG S: -3.49
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5