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5-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)pyrimidine-2,4-diamine
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ChemBase ID:
312945
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Molecular Formular:
C20H22N4O3
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Molecular Mass:
366.41368
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Monoisotopic Mass:
366.16919058
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SMILES and InChIs
SMILES:
n1c(ncc(c1N)Cc1ccc(c(c1)OC)OCc1ccc(cc1)OC)N
Canonical SMILES:
COc1cc(ccc1OCc1ccc(cc1)OC)Cc1cnc(nc1N)N
InChI:
InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)
InChIKey:
MYQAUKPBNJWPIE-UHFFFAOYSA-N
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Cite this record
CBID:312945 http://www.chembase.cn/molecule-312945.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)pyrimidine-2,4-diamine
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IUPAC Traditional name
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5-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)pyrimidine-2,4-diamine
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.33932
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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1.744243
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LogD (pH = 7.4)
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2.8202808
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Log P
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3.0083804
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Molar Refractivity
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106.122 cm3
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Polarizability
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39.316494 Å3
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Polar Surface Area
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105.51 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
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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CSF-1R
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Show
data source
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Salt Data
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Free Base
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent