2-tert-butyl-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 319933
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1c(c(C(=O)NCc2ncc(nc2)C)cnc1C(C)(C)C)O
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C15H19N5O2/c1-9-5-17-10(6-16-9)7-18-12(21)11-8-19-14(15(2,3)4)20-13(11)22/h5-6,8H,7H2,1-4H3,(H,18,21)(H,19,20,22)
• InChIKey: VYAARCVTFKXEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9585787
• LogD (pH = 7.4): 1.9584571
• Log P: 1.9585974
• Molar Refractivity: 81.6867 cm^3
• Polarizability: 30.719011 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.7
• LOG S: -2.0
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4