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5-({[6-(methoxymethyl)pyrimidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
370257
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Molecular Formular:
C11H13N5O3
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Molecular Mass:
263.25262
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Monoisotopic Mass:
263.1018393
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SMILES and InChIs
SMILES:
[nH]1c(=O)c(c[nH]c1=O)CNc1ncnc(c1)COC
Canonical SMILES:
COCc1ncnc(c1)NCc1c[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C11H13N5O3/c1-19-5-8-2-9(15-6-14-8)12-3-7-4-13-11(18)16-10(7)17/h2,4,6H,3,5H2,1H3,(H,12,14,15)(H2,13,16,17,18)
InChIKey:
ILZQMENDXRAZDL-UHFFFAOYSA-N
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Cite this record
CBID:370257 http://www.chembase.cn/molecule-370257.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-({[6-(methoxymethyl)pyrimidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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5-({[6-(methoxymethyl)pyrimidin-4-yl]amino}methyl)-1,3-dihydropyrimidine-2,4-dione
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Synonyms
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5-({[6-(methoxymethyl)pyrimidin-4-yl]amino}methyl)pyrimidine-2,4(1H,3H)-dione
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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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9.670184
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-1.1628252
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LogD (pH = 7.4)
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-1.1502066
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Log P
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-1.1477149
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Molar Refractivity
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68.1143 cm3
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Polarizability
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24.826105 Å3
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Polar Surface Area
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105.24 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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H Acceptors
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5
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H Donor
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3
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Log P
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-0.46
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LOG S
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-0.89
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Polar Surface Area
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112.76 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent