N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 702914
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1cnc2n(c1=O)cccc2)/CCC=C(C)C
• InChI: InChI=1S/C19H23N3O2/c1-14(2)7-6-8-15(3)10-11-20-18(23)16-13-21-17-9-4-5-12-22(17)19(16)24/h4-5,7,9-10,12-13H,6,8,11H2,1-3H3,(H,20,23)/b15-10+
• InChIKey: AJHOBSNQAXCVLP-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5630026
• LogD (pH = 7.4): 2.563003
• Log P: 2.563003
• Molar Refractivity: 98.6431 cm^3
• Polarizability: 36.202755 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.98
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 6