6,7-dimethyl-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-2H-chromen-2-one

• ChemBase ID: 564060
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(C)c(c2)C)CCc1c[nH]nc1
• InChI: InChI=1S/C18H21N3O2/c1-12-6-16-15(8-18(22)23-17(16)7-13(12)2)11-21(3)5-4-14-9-19-20-10-14/h6-10H,4-5,11H2,1-3H3,(H,19,20)
• InChIKey: VQGCWEPETAOFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-2H-chromen-2-one
• IUPAC Traditional name: 6,7-dimethyl-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)chromen-2-one
• Synonyms: 6,7-dimethyl-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03863589
• LogD (pH = 7.4): 1.8003714
• Log P: 2.8548906
• Molar Refractivity: 92.4695 cm^3
• Polarizability: 34.44062 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.31
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5