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N-{2-[(pyridin-3-yl)amino]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

ChemBase ID: 341349
Molecular Formular: C16H20N6O
Molecular Mass: 312.3696
Monoisotopic Mass: 312.16985929
SMILES and InChIs

SMILES:
c1(ncc(C(=O)NCCNc2cnccc2)cn1)N1CCCC1
Canonical SMILES:
O=C(c1cnc(nc1)N1CCCC1)NCCNc1cccnc1
InChI:
InChI=1S/C16H20N6O/c23-15(19-7-6-18-14-4-3-5-17-12-14)13-10-20-16(21-11-13)22-8-1-2-9-22/h3-5,10-12,18H,1-2,6-9H2,(H,19,23)
InChIKey:
XYELEFVPHWOGAH-UHFFFAOYSA-N

Cite this record

CBID:341349 http://www.chembase.cn/molecule-341349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[(pyridin-3-yl)amino]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
IUPAC Traditional name
N-[2-(pyridin-3-ylamino)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
Synonyms
N-[2-(pyridin-3-ylamino)ethyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

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 13.689515  H Acceptors
H Donor LogD (pH = 5.5) 0.09698749 
LogD (pH = 7.4) 0.36812326  Log P 0.37350574 
Molar Refractivity 90.7389 cm3 Polarizability 32.689228 Å3
Polar Surface Area 83.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.1  LOG S -2.87 
Polar Surface Area 83.04 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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