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N-[2-(pyrazin-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
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ChemBase ID:
370755
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Molecular Formular:
C18H22N4O
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Molecular Mass:
310.39348
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Monoisotopic Mass:
310.17936134
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SMILES and InChIs
SMILES:
N1(Cc2c(CC1)cccc2)C(C(=O)NCCc1nccnc1)C
Canonical SMILES:
O=C(C(N1CCc2c(C1)cccc2)C)NCCc1cnccn1
InChI:
InChI=1S/C18H22N4O/c1-14(18(23)21-8-6-17-12-19-9-10-20-17)22-11-7-15-4-2-3-5-16(15)13-22/h2-5,9-10,12,14H,6-8,11,13H2,1H3,(H,21,23)
InChIKey:
HXOUEIULAUHVBO-UHFFFAOYSA-N
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Cite this record
CBID:370755 http://www.chembase.cn/molecule-370755.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(pyrazin-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
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IUPAC Traditional name
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2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(pyrazin-2-yl)ethyl]propanamide
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Synonyms
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2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(2-pyrazinyl)ethyl]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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15.146256
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.8049528
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LogD (pH = 7.4)
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0.75670034
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Log P
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1.025625
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Molar Refractivity
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89.6837 cm3
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Polarizability
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34.785828 Å3
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Polar Surface Area
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58.12 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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1
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Log P
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1.62
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LOG S
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-2.85
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Polar Surface Area
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58.12 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