6-ethyl-4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H-chromen-2-one

• ChemBase ID: 701905
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN(C(c1ncncc1)C)C
• Canonical SMILES: CCc1ccc2c(c1)c(CN(C(c1ccncn1)C)C)cc(=O)o2
• InChI: InChI=1S/C19H21N3O2/c1-4-14-5-6-18-16(9-14)15(10-19(23)24-18)11-22(3)13(2)17-7-8-20-12-21-17/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: QXZAZHMTAXHPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H-chromen-2-one
• IUPAC Traditional name: 6-ethyl-4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)chromen-2-one
• Synonyms: 6-ethyl-4-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0333602
• LogD (pH = 7.4): 2.884673
• Log P: 2.9199185
• Molar Refractivity: 94.2229 cm^3
• Polarizability: 35.996204 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -2.17
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5