N-butyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 861599
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-3-4-12-26(15-17-6-5-11-23-13-17)22(28)19-14-24-20(25-21(19)27)18-9-7-16(2)8-10-18/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,24,25,27)
• InChIKey: VMVJHPJLMXOWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-butyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-butyl-4-hydroxy-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8261056
• LogD (pH = 7.4): 4.8977437
• Log P: 4.8989463
• Molar Refractivity: 120.6701 cm^3
• Polarizability: 41.923286 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.783475

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -3.1
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7