2-chloro-3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 467814
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: n12c(nc(c(c1=O)CN(C/C=C/c1ccccc1)CCOC)Cl)c(ccc2)C
• Canonical SMILES: COCCN(Cc1c(Cl)nc2n(c1=O)cccc2C)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H24ClN3O2/c1-17-8-6-13-26-21(17)24-20(23)19(22(26)27)16-25(14-15-28-2)12-7-11-18-9-4-3-5-10-18/h3-11,13H,12,14-16H2,1-2H3/b11-7+
• InChIKey: YYHHUHSSXMMMKV-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-chloro-3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-9-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-chloro-3-({(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2444274
• LogD (pH = 7.4): 3.5797942
• Log P: 3.7138672
• Molar Refractivity: 125.9697 cm^3
• Polarizability: 43.438663 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -4.88
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8