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N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
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ChemBase ID:
340020
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Molecular Formular:
C17H19N5O3
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Molecular Mass:
341.36446
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Monoisotopic Mass:
341.14878949
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SMILES and InChIs
SMILES:
c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCc1nc(nc(c1)O)C
Canonical SMILES:
O=C(CCn1c(=O)[nH]c2c1cccc2)NCCc1cc(O)nc(n1)C
InChI:
InChI=1S/C17H19N5O3/c1-11-19-12(10-16(24)20-11)6-8-18-15(23)7-9-22-14-5-3-2-4-13(14)21-17(22)25/h2-5,10H,6-9H2,1H3,(H,18,23)(H,21,25)(H,19,20,24)
InChIKey:
BOUXNUDNAHKIBN-UHFFFAOYSA-N
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Cite this record
CBID:340020 http://www.chembase.cn/molecule-340020.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
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IUPAC Traditional name
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N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
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Synonyms
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N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide
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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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11.957302
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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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LogD (pH = 5.5)
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1.7119837
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LogD (pH = 7.4)
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1.7119849
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Log P
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1.7119968
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Molar Refractivity
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92.9865 cm3
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Polarizability
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34.403736 Å3
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Polar Surface Area
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107.45 Å2
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Rotatable Bonds
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6
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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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-0.99
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LOG S
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-2.15
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Polar Surface Area
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112.9 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent