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9,10-dimethoxy-2-[(4-methylpentyl)amino]-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
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ChemBase ID:
200132
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Molecular Formular:
C20H27N3O3
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Molecular Mass:
357.44668
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Monoisotopic Mass:
357.20524174
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SMILES and InChIs
SMILES:
c12n(c(=O)nc(c1)NCCCC(C)C)CCc1c2cc(c(c1)OC)OC
Canonical SMILES:
COc1cc2c(cc1OC)CCn1c2cc(NCCCC(C)C)nc1=O
InChI:
InChI=1S/C20H27N3O3/c1-13(2)6-5-8-21-19-12-16-15-11-18(26-4)17(25-3)10-14(15)7-9-23(16)20(24)22-19/h10-13H,5-9H2,1-4H3,(H,21,22,24)
InChIKey:
JOMRUOOIJLHZFL-UHFFFAOYSA-N
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Cite this record
CBID:200132 http://www.chembase.cn/molecule-200132.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9,10-dimethoxy-2-[(4-methylpentyl)amino]-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
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IUPAC Traditional name
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9,10-dimethoxy-2-[(4-methylpentyl)amino]-6H,7H-pyrimido[4,3-a]isoquinolin-4-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.3416345
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LogD (pH = 7.4)
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2.3416564
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Log P
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2.3416567
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Molar Refractivity
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102.5621 cm3
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Polarizability
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38.90361 Å3
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Polar Surface Area
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63.16 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Tautomers
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent