2-(adamantan-1-yl)-N-cyclopropyl-4-hydroxy-N-(2-methylpropyl)pyrimidine-5-carboxamide

• ChemBase ID: 315591
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(c1c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O)N(C1CC1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C1CC1)C
• InChI: InChI=1S/C22H31N3O2/c1-13(2)12-25(17-3-4-17)20(27)18-11-23-21(24-19(18)26)22-8-14-5-15(9-22)7-16(6-14)10-22/h11,13-17H,3-10,12H2,1-2H3,(H,23,24,26)
• InChIKey: IYFVJEAGGPKTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-cyclopropyl-4-hydroxy-N-(2-methylpropyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-cyclopropyl-4-hydroxy-N-(2-methylpropyl)pyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-N-cyclopropyl-4-hydroxy-N-isobutylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.862821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0089207
• LogD (pH = 7.4): 5.0087786
• Log P: 5.008924
• Molar Refractivity: 105.2129 cm^3
• Polarizability: 40.30233 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.73
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5