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2-(dimethylamino)-7-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

ChemBase ID: 322869
Molecular Formular: C15H19N5O4
Molecular Mass: 333.34246
Monoisotopic Mass: 333.14370411
SMILES and InChIs

SMILES:
c1([nH]c(=O)c2c(n1)CN(C(=O)CCc1cc(no1)O)CC2)N(C)C
Canonical SMILES:
O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCc1onc(c1)O
InChI:
InChI=1S/C15H19N5O4/c1-19(2)15-16-11-8-20(6-5-10(11)14(23)17-15)13(22)4-3-9-7-12(21)18-24-9/h7H,3-6,8H2,1-2H3,(H,18,21)(H,16,17,23)
InChIKey:
BFTWUQFXWAFJJI-UHFFFAOYSA-N

Cite this record

CBID:322869 http://www.chembase.cn/molecule-322869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethylamino)-7-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
IUPAC Traditional name
2-(dimethylamino)-7-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
Synonyms
2-(dimethylamino)-7-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11351665 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 5.9890237  H Acceptors
H Donor LogD (pH = 5.5) -0.6798942 
LogD (pH = 7.4) -1.8672148  Log P -0.6558439 
Molar Refractivity 87.2949 cm3 Polarizability 31.74912 Å3
Polar Surface Area 111.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.2  LOG S -2.77 
Polar Surface Area 115.56 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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