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1-{4-[(1-methoxypropan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

ChemBase ID: 866179
Molecular Formular: C18H23N5O2
Molecular Mass: 341.40752
Monoisotopic Mass: 341.185175
SMILES and InChIs

SMILES:
c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(COC)C
Canonical SMILES:
COCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C
InChI:
InChI=1S/C18H23N5O2/c1-12(11-25-3)20-18-15-6-8-23(13(2)24)10-16(15)21-17(22-18)14-5-4-7-19-9-14/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H,20,21,22)
InChIKey:
UOCFJFFLHLKWDC-UHFFFAOYSA-N

Cite this record

CBID:866179 http://www.chembase.cn/molecule-866179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[(1-methoxypropan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
IUPAC Traditional name
1-{4-[(1-methoxypropan-2-yl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
Synonyms
7-acetyl-N-(2-methoxy-1-methylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66810097 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 17.746935  H Acceptors
H Donor LogD (pH = 5.5) 1.0521556 
LogD (pH = 7.4) 1.0744756  Log P 1.0747672 
Molar Refractivity 107.5474 cm3 Polarizability 36.799038 Å3
Polar Surface Area 80.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.04  LOG S -2.96 
Polar Surface Area 80.24 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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