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

• ChemBase ID: 767378
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccco1
• InChI: InChI=1S/C17H13N3O3/c1-2-8-19(12-13-6-5-10-23-13)16(21)14-11-18-15-7-3-4-9-20(15)17(14)22/h1,3-7,9-11H,8,12H2
• InChIKey: LMGHOVVLGQYMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77852154
• LogD (pH = 7.4): 0.7785217
• Log P: 0.7785217
• Molar Refractivity: 85.2027 cm^3
• Polarizability: 31.026318 Å^3
• Polar Surface Area: 66.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.33
• LOG S: -2.14
• Polar Surface Area: 67.82 Å^2
• Rotatable Bonds: 5