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N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
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ChemBase ID:
125644
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Molecular Formular:
C27H38N6O2
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Molecular Mass:
478.62962
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Monoisotopic Mass:
478.30562449
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SMILES and InChIs
SMILES:
O=c1[nH]c2cccnc2n(c2c1cccc2)C(=O)NCCN1CCCCC1CN(CCC)CCC
Canonical SMILES:
CCCN(CC1CCCCN1CCNC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CCC
InChI:
InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
InChIKey:
MZDYABXXPZNUCT-UHFFFAOYSA-N
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Cite this record
CBID:125644 http://www.chembase.cn/molecule-125644.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
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IUPAC Traditional name
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N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.46698
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.23088312
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LogD (pH = 7.4)
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0.93464583
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Log P
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2.7375653
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Molar Refractivity
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141.4156 cm3
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Polarizability
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53.575516 Å3
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Polar Surface Area
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80.81 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent