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1-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
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ChemBase ID:
420283
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Molecular Formular:
C17H23N5OS
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Molecular Mass:
345.46242
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Monoisotopic Mass:
345.16233138
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SMILES and InChIs
SMILES:
n1c(NC(=O)NC(CN2CCCC2)(C)C)snc1c1ccccc1
Canonical SMILES:
O=C(Nc1snc(n1)c1ccccc1)NC(CN1CCCC1)(C)C
InChI:
InChI=1S/C17H23N5OS/c1-17(2,12-22-10-6-7-11-22)20-15(23)19-16-18-14(21-24-16)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3,(H2,18,19,20,21,23)
InChIKey:
VBWMXPHAGIZCQK-UHFFFAOYSA-N
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Cite this record
CBID:420283 http://www.chembase.cn/molecule-420283.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
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IUPAC Traditional name
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1-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
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Synonyms
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N-(1,1-dimethyl-2-pyrrolidin-1-ylethyl)-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
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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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10.270689
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.24079119
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LogD (pH = 7.4)
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1.9245149
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Log P
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3.239707
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Molar Refractivity
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109.0176 cm3
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Polarizability
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37.23773 Å3
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Polar Surface Area
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70.15 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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4
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H Donor
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2
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Log P
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3.63
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LOG S
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-4.82
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Polar Surface Area
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70.15 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