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N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
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ChemBase ID:
370514
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Molecular Formular:
C14H13N5O4
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Molecular Mass:
315.28412
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Monoisotopic Mass:
315.09675392
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SMILES and InChIs
SMILES:
c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1nc2c([nH]1)ccc(c2)OC
Canonical SMILES:
COc1ccc2c(c1)nc([nH]2)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChI:
InChI=1S/C14H13N5O4/c1-23-7-2-3-8-9(4-7)17-11(16-8)6-15-13(21)10-5-12(20)19-14(22)18-10/h2-5H,6H2,1H3,(H,15,21)(H,16,17)(H2,18,19,20,22)
InChIKey:
GAJMSHZQDXSWCI-UHFFFAOYSA-N
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Cite this record
CBID:370514 http://www.chembase.cn/molecule-370514.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
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IUPAC Traditional name
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N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
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Synonyms
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N-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.817625
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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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-1.1725194
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LogD (pH = 7.4)
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-0.90610725
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Log P
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-0.8847046
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Molar Refractivity
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79.3068 cm3
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Polarizability
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30.927942 Å3
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Polar Surface Area
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125.21 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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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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Log P
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0.07
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LOG S
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-2.87
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Polar Surface Area
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132.73 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent