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

• ChemBase ID: 316360
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c(c(C(=O)NCCCCC)cnc1c1ncccc1)O
• Canonical SMILES: CCCCCNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C15H18N4O2/c1-2-3-5-9-17-14(20)11-10-18-13(19-15(11)21)12-7-4-6-8-16-12/h4,6-8,10H,2-3,5,9H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: MPKQKECZKJUCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.622912
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.245028
• LogD (pH = 7.4): 3.244811
• Log P: 3.2450638
• Molar Refractivity: 90.3486 cm^3
• Polarizability: 30.584618 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -3.29
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6