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ethyl 4-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}piperidine-1-carboxylate

ChemBase ID: 323319
Molecular Formular: C20H26N6O2
Molecular Mass: 382.45944
Monoisotopic Mass: 382.2117241
SMILES and InChIs

SMILES:
c1(nc(nc2c1CCNC2)c1ncccc1)NC1CCN(C(=O)OCC)CC1
Canonical SMILES:
CCOC(=O)N1CCC(CC1)Nc1nc(nc2c1CCNC2)c1ccccn1
InChI:
InChI=1S/C20H26N6O2/c1-2-28-20(27)26-11-7-14(8-12-26)23-18-15-6-10-21-13-17(15)24-19(25-18)16-5-3-4-9-22-16/h3-5,9,14,21H,2,6-8,10-13H2,1H3,(H,23,24,25)
InChIKey:
IINTZUQMKWJKEJ-UHFFFAOYSA-N

Cite this record

CBID:323319 http://www.chembase.cn/molecule-323319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}piperidine-1-carboxylate
IUPAC Traditional name
ethyl 4-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}piperidine-1-carboxylate
Synonyms
ethyl 4-[(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 19.607712  H Acceptors
H Donor LogD (pH = 5.5) -0.777709 
LogD (pH = 7.4) 0.97707707  Log P 1.7537479 
Molar Refractivity 118.2417 cm3 Polarizability 41.211857 Å3
Polar Surface Area 92.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.21  LOG S -2.47 
Polar Surface Area 92.27 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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