N-benzyl-2-tert-butyl-4-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]pyrimidine-5-carboxamide

• ChemBase ID: 529606
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(c1c(nc(nc1)C(C)(C)C)O)N([C@H]1[C@H](O)CCCC1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(C(=O)c1cnc(nc1O)C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-22(2,3)21-23-13-16(19(27)24-21)20(28)25(14-15-9-5-4-6-10-15)17-11-7-8-12-18(17)26/h4-6,9-10,13,17-18,26H,7-8,11-12,14H2,1-3H3,(H,23,24,27)/t17-,18-/m1/s1
• InChIKey: XLEHSNZUSDQFGO-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-tert-butyl-4-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-benzyl-2-tert-butyl-4-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]pyrimidine-5-carboxamide
• Synonyms: N-benzyl-2-tert-butyl-4-hydroxy-N-[(1R*,2R*)-2-hydroxycyclohexyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.872596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9469047
• LogD (pH = 7.4): 4.946766
• Log P: 4.946908
• Molar Refractivity: 109.2036 cm^3
• Polarizability: 41.649193 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: 2.2
• LOG S: -3.88
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5