N-butyl-N-(furan-2-ylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 864769
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccco1
• InChI: InChI=1S/C18H19N3O3/c1-2-3-9-20(13-14-7-6-11-24-14)17(22)15-12-19-16-8-4-5-10-21(16)18(15)23/h4-8,10-12H,2-3,9,13H2,1H3
• InChIKey: HLPBUARACRKXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(furan-2-ylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-butyl-N-(furan-2-ylmethyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-butyl-N-(2-furylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8743373
• LogD (pH = 7.4): 1.8743377
• Log P: 1.8743377
• Molar Refractivity: 91.4961 cm^3
• Polarizability: 33.95106 Å^3
• Polar Surface Area: 66.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -2.69
• Polar Surface Area: 67.82 Å^2
• Rotatable Bonds: 6