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5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]-3,4-dihydropyrimidin-4-one
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ChemBase ID:
128779
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Molecular Formular:
C19H21N5O3S
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Molecular Mass:
399.46674
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Monoisotopic Mass:
399.13651056
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SMILES and InChIs
SMILES:
O=c1[nH]c(ncc1Cc1ccc2OCOc2c1)NCCSCc1[nH]cnc1C
Canonical SMILES:
Cc1nc[nH]c1CSCCNc1ncc(c(=O)[nH]1)Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKey:
YTBDPHYVGACIPC-UHFFFAOYSA-N
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Cite this record
CBID:128779 http://www.chembase.cn/molecule-128779.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]-3,4-dihydropyrimidin-4-one
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IUPAC Traditional name
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5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]-3H-pyrimidin-4-one
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Unique Ingredient Identifier
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.35717
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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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0.4791382
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LogD (pH = 7.4)
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1.2296511
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Log P
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1.2793612
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Molar Refractivity
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107.1086 cm3
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Polarizability
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40.89593 Å3
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Polar Surface Area
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100.63 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent