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methyl 6-methyl-2-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyrimidine-4-carboxylate

ChemBase ID: 370960
Molecular Formular: C19H27N5O2
Molecular Mass: 357.44998
Monoisotopic Mass: 357.21647513
SMILES and InChIs

SMILES:
c1(nc(C(=O)OC)cc(n1)C)N1CCN(Cc2cn(cc2)C(C)C)CC1
Canonical SMILES:
COC(=O)c1cc(C)nc(n1)N1CCN(CC1)Cc1ccn(c1)C(C)C
InChI:
InChI=1S/C19H27N5O2/c1-14(2)24-6-5-16(13-24)12-22-7-9-23(10-8-22)19-20-15(3)11-17(21-19)18(25)26-4/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKey:
GVTOJUCAFSRLCF-UHFFFAOYSA-N

Cite this record

CBID:370960 http://www.chembase.cn/molecule-370960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-methyl-2-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyrimidine-4-carboxylate
IUPAC Traditional name
methyl 2-{4-[(1-isopropylpyrrol-3-yl)methyl]piperazin-1-yl}-6-methylpyrimidine-4-carboxylate
Synonyms
methyl 2-{4-[(1-isopropyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl}-6-methylpyrimidine-4-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.0552139  LogD (pH = 7.4) 2.5731947 
Log P 2.8057985  Molar Refractivity 102.8273 cm3
Polarizability 38.626095 Å3 Polar Surface Area 63.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.64  LOG S -2.2 
Polar Surface Area 63.49 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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