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2-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one

ChemBase ID: 410037
Molecular Formular: C17H17FN4O2
Molecular Mass: 328.3408832
Monoisotopic Mass: 328.13355402
SMILES and InChIs

SMILES:
[nH]1c(nc(cc1=O)C)CCNCc1nc2c(c(c1)O)cc(cc2)F
Canonical SMILES:
Fc1ccc2c(c1)c(O)cc(n2)CNCCc1nc(C)cc(=O)[nH]1
InChI:
InChI=1S/C17H17FN4O2/c1-10-6-17(24)22-16(20-10)4-5-19-9-12-8-15(23)13-7-11(18)2-3-14(13)21-12/h2-3,6-8,19H,4-5,9H2,1H3,(H,21,23)(H,20,22,24)
InChIKey:
MKGLCVFGPJNVDM-UHFFFAOYSA-N

Cite this record

CBID:410037 http://www.chembase.cn/molecule-410037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
2-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-6-methyl-3H-pyrimidin-4-one
Synonyms
2-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-6-methylpyrimidin-4(3H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.193805  H Acceptors
H Donor LogD (pH = 5.5) -1.1479701 
LogD (pH = 7.4) 0.5572822  Log P 0.8948964 
Molar Refractivity 88.2115 cm3 Polarizability 34.423073 Å3
Polar Surface Area 86.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.83  LOG S -3.16 
Polar Surface Area 90.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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