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6-ethoxy-4-methyl-2-[2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]quinazoline

ChemBase ID: 341381
Molecular Formular: C26H31N5O2
Molecular Mass: 445.55664
Monoisotopic Mass: 445.24777526
SMILES and InChIs

SMILES:
c1(N2C(C(=O)N3CCN(CC3)c3ccccc3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
Canonical SMILES:
CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCN(CC1)c1ccccc1
InChI:
InChI=1S/C26H31N5O2/c1-3-33-21-11-12-23-22(18-21)19(2)27-26(28-23)31-13-7-10-24(31)25(32)30-16-14-29(15-17-30)20-8-5-4-6-9-20/h4-6,8-9,11-12,18,24H,3,7,10,13-17H2,1-2H3
InChIKey:
WXTFIXQPMRYSLL-UHFFFAOYSA-N

Cite this record

CBID:341381 http://www.chembase.cn/molecule-341381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethoxy-4-methyl-2-[2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]quinazoline
IUPAC Traditional name
6-ethoxy-4-methyl-2-[2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]quinazoline
Synonyms
6-ethoxy-4-methyl-2-{2-[(4-phenyl-1-piperazinyl)carbonyl]-1-pyrrolidinyl}quinazoline

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 18.999048  H Acceptors
H Donor LogD (pH = 5.5) 3.977747 
LogD (pH = 7.4) 4.016275  Log P 4.0167856 
Molar Refractivity 130.5135 cm3 Polarizability 50.37137 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.34  LOG S -5.47 
Polar Surface Area 61.8 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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