N-benzyl-N-butyl-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 519359
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N(Cc2ccccc2)CCCC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-2-3-13-25(15-16-9-5-4-6-10-16)21(27)17-14-23-19(24-20(17)26)18-11-7-8-12-22-18/h4-12,14H,2-3,13,15H2,1H3,(H,23,24,26)
• InChIKey: MQIUUNXMDZORRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-butyl-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-benzyl-N-butyl-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-benzyl-N-butyl-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7862167
• LogD (pH = 7.4): 4.785991
• Log P: 4.7862525
• Molar Refractivity: 115.2569 cm^3
• Polarizability: 40.17296 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.26
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7