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2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

ChemBase ID: 340210
Molecular Formular: C18H19N5O2S
Molecular Mass: 369.44076
Monoisotopic Mass: 369.12594587
SMILES and InChIs

SMILES:
n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc(sc1)N1CCCC1
Canonical SMILES:
O=C(Cn1cnc2c(c1=O)cccc2)NCc1csc(n1)N1CCCC1
InChI:
InChI=1S/C18H19N5O2S/c24-16(10-23-12-20-15-6-2-1-5-14(15)17(23)25)19-9-13-11-26-18(21-13)22-7-3-4-8-22/h1-2,5-6,11-12H,3-4,7-10H2,(H,19,24)
InChIKey:
QDBUVSJKASVSQG-UHFFFAOYSA-N

Cite this record

CBID:340210 http://www.chembase.cn/molecule-340210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
IUPAC Traditional name
2-(4-oxoquinazolin-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
Synonyms
2-(4-oxo-3(4H)-quinazolinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

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 13.09503  H Acceptors
H Donor LogD (pH = 5.5) 1.5044476 
LogD (pH = 7.4) 1.5059439  Log P 1.5059637 
Molar Refractivity 101.3413 cm3 Polarizability 36.911987 Å3
Polar Surface Area 77.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.02  LOG S -3.19 
Polar Surface Area 80.12 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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