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6-(aminomethyl)-2-(3-{[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

ChemBase ID: 866271
Molecular Formular: C20H24N6O
Molecular Mass: 364.44416
Monoisotopic Mass: 364.20115942
SMILES and InChIs

SMILES:
c1([nH]c(=O)cc(n1)CN)c1cc(CN2C(Cn3cncc3)CCC2)ccc1
Canonical SMILES:
NCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC1Cn1cncc1
InChI:
InChI=1S/C20H24N6O/c21-11-17-10-19(27)24-20(23-17)16-4-1-3-15(9-16)12-26-7-2-5-18(26)13-25-8-6-22-14-25/h1,3-4,6,8-10,14,18H,2,5,7,11-13,21H2,(H,23,24,27)
InChIKey:
VUVRVQWYUVGGKI-UHFFFAOYSA-N

Cite this record

CBID:866271 http://www.chembase.cn/molecule-866271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(aminomethyl)-2-(3-{[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
6-(aminomethyl)-2-(3-{[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
Synonyms
6-(aminomethyl)-2-(3-{[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

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 9.378429  H Acceptors
H Donor LogD (pH = 5.5) -5.3665285 
LogD (pH = 7.4) -2.0200262  Log P 0.10066612 
Molar Refractivity 106.7349 cm3 Polarizability 40.184807 Å3
Polar Surface Area 88.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.03  LOG S -3.14 
Polar Surface Area 92.83 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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