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ethyl 1-{[6,7-dimethoxy-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}piperidine-3-carboxylate

ChemBase ID: 340124
Molecular Formular: C23H32N4O4
Molecular Mass: 428.52458
Monoisotopic Mass: 428.24235552
SMILES and InChIs

SMILES:
c1(c2c(nc(n1)CN1CC(C(=O)OCC)CCC1)cc(c(c2)OC)OC)N1CCCC1
Canonical SMILES:
CCOC(=O)C1CCCN(C1)Cc1nc2cc(OC)c(cc2c(n1)N1CCCC1)OC
InChI:
InChI=1S/C23H32N4O4/c1-4-31-23(28)16-8-7-9-26(14-16)15-21-24-18-13-20(30-3)19(29-2)12-17(18)22(25-21)27-10-5-6-11-27/h12-13,16H,4-11,14-15H2,1-3H3
InChIKey:
ZQDMUVQFXJJYMN-UHFFFAOYSA-N

Cite this record

CBID:340124 http://www.chembase.cn/molecule-340124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-{[6,7-dimethoxy-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}piperidine-3-carboxylate
IUPAC Traditional name
ethyl 1-{[6,7-dimethoxy-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}piperidine-3-carboxylate
Synonyms
ethyl 1-{[6,7-dimethoxy-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-3-piperidinecarboxylate

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.5126562  LogD (pH = 7.4) 3.2582893 
Log P 3.2843626  Molar Refractivity 119.809 cm3
Polarizability 46.98936 Å3 Polar Surface Area 77.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.24  LOG S -4.14 
Polar Surface Area 77.02 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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