7-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 586164
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H18N4O3/c1-11(14-3-4-19-9-20-14)22(2)8-13-5-12-6-16-17(25-10-24-16)7-15(12)21-18(13)23/h3-7,9,11H,8,10H2,1-2H3,(H,21,23)
• InChIKey: DZQIBFJHECAUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17691989
• LogD (pH = 7.4): 1.3978829
• Log P: 1.4951006
• Molar Refractivity: 94.1533 cm^3
• Polarizability: 35.321377 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -3.08
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4