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N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
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ChemBase ID:
470646
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Molecular Formular:
C18H21ClN4O3
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Molecular Mass:
376.83734
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Monoisotopic Mass:
376.13021823
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SMILES and InChIs
SMILES:
c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCNC(=O)c1c(Cl)cccc1
Canonical SMILES:
O=C(CCn1c(C)cc(nc1=O)C)NCCNC(=O)c1ccccc1Cl
InChI:
InChI=1S/C18H21ClN4O3/c1-12-11-13(2)23(18(26)22-12)10-7-16(24)20-8-9-21-17(25)14-5-3-4-6-15(14)19/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25)
InChIKey:
PTYFRBSNPNHJGY-UHFFFAOYSA-N
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Cite this record
CBID:470646 http://www.chembase.cn/molecule-470646.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
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IUPAC Traditional name
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N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
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Synonyms
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2-chloro-N-(2-{[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]amino}ethyl)benzamide
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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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13.566522
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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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0.6472282
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LogD (pH = 7.4)
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0.6472286
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Log P
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0.64722884
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Molar Refractivity
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100.6429 cm3
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Polarizability
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37.543434 Å3
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Polar Surface Area
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90.87 Å2
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Rotatable Bonds
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7
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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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0.82
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LOG S
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-2.65
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Polar Surface Area
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93.09 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent