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6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
210025
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Molecular Formular:
C23H22N4O4
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Molecular Mass:
418.44518
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Monoisotopic Mass:
418.1641052
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SMILES and InChIs
SMILES:
c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)C)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
Canonical SMILES:
COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1ccc(cc1)C
InChI:
InChI=1S/C23H22N4O4/c1-12-3-5-13(6-4-12)27-22(29)18(21(28)26-23(27)30)20-19-15(9-10-24-20)16-11-14(31-2)7-8-17(16)25-19/h3-8,11,20,24-25,28H,9-10H2,1-2H3,(H,26,30)
InChIKey:
SPSZQGMODAWVQN-UHFFFAOYSA-N
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Cite this record
CBID:210025 http://www.chembase.cn/molecule-210025.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-(4-methylphenyl)-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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5.8084674
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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0.98012936
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LogD (pH = 7.4)
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1.3043754
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Log P
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1.3674057
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Molar Refractivity
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124.5468 cm3
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Polarizability
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45.058083 Å3
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Polar Surface Area
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106.69 Å2
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Rotatable Bonds
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3
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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