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

• ChemBase ID: 742441
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c(c(C(=O)NCc2ccncc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCc1ccncc1
• InChI: InChI=1S/C15H18N4O2/c1-15(2,3)14-18-9-11(13(21)19-14)12(20)17-8-10-4-6-16-7-5-10/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19,21)
• InChIKey: QWWUDTQUPAKKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.721933
• LogD (pH = 7.4): 2.8307414
• Log P: 2.8325262
• Molar Refractivity: 79.7743 cm^3
• Polarizability: 29.824165 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -1.05
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4