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3-(4-ethoxyphenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
210170
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Molecular Formular:
C24H24N4O5
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Molecular Mass:
448.47116
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Monoisotopic Mass:
448.17466989
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SMILES and InChIs
SMILES:
c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OCC)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
Canonical SMILES:
CCOc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
InChI:
InChI=1S/C24H24N4O5/c1-3-33-14-6-4-13(5-7-14)28-23(30)19(22(29)27-24(28)31)21-20-16(10-11-25-21)17-12-15(32-2)8-9-18(17)26-20/h4-9,12,21,25-26,29H,3,10-11H2,1-2H3,(H,27,31)
InChIKey:
WXZITQLVZMISSE-UHFFFAOYSA-N
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Cite this record
CBID:210170 http://www.chembase.cn/molecule-210170.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(4-ethoxyphenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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3-(4-ethoxyphenyl)-6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione
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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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5.592042
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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0.60190564
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LogD (pH = 7.4)
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0.7929775
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Log P
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0.8643181
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Molar Refractivity
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130.7174 cm3
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Polarizability
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47.65779 Å3
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Polar Surface Area
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115.92 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
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