N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 491480
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(=O)n2c(ncc1C(=O)NCc1c(cc3c(c1)CCC3)OC)cccc2C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C21H21N3O3/c1-13-5-3-8-19-22-12-17(21(26)24(13)19)20(25)23-11-16-9-14-6-4-7-15(14)10-18(16)27-2/h3,5,8-10,12H,4,6-7,11H2,1-2H3,(H,23,25)
• InChIKey: WTXGKTFELFNJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3186026
• LogD (pH = 7.4): 2.3186028
• Log P: 2.3186028
• Molar Refractivity: 105.4984 cm^3
• Polarizability: 38.706783 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.07
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4