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5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

ChemBase ID: 460053
Molecular Formular: C20H20N4O4
Molecular Mass: 380.3972
Monoisotopic Mass: 380.14845514
SMILES and InChIs

SMILES:
C(=O)(N1C(c2noc(c2)C)CCC1)c1c(nc(nc1)COc1ccccc1)O
Canonical SMILES:
Cc1onc(c1)C1CCCN1C(=O)c1cnc(nc1O)COc1ccccc1
InChI:
InChI=1S/C20H20N4O4/c1-13-10-16(23-28-13)17-8-5-9-24(17)20(26)15-11-21-18(22-19(15)25)12-27-14-6-3-2-4-7-14/h2-4,6-7,10-11,17H,5,8-9,12H2,1H3,(H,21,22,25)
InChIKey:
IEVUKEYVRPBHCQ-UHFFFAOYSA-N

Cite this record

CBID:460053 http://www.chembase.cn/molecule-460053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
IUPAC Traditional name
5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
Synonyms
5-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-2-(phenoxymethyl)pyrimidin-4-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.558394  H Acceptors
H Donor LogD (pH = 5.5) 3.343097 
LogD (pH = 7.4) 3.342809  Log P 3.343102 
Molar Refractivity 102.4434 cm3 Polarizability 38.131294 Å3
Polar Surface Area 101.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.6  LOG S -2.49 
Polar Surface Area 101.58 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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