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1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-3-carboxamide
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ChemBase ID:
322479
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Molecular Formular:
C22H28N6O2
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Molecular Mass:
408.49672
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Monoisotopic Mass:
408.22737417
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SMILES and InChIs
SMILES:
c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCCn2cncc2)CCC1
Canonical SMILES:
CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCCn1cncc1
InChI:
InChI=1S/C22H28N6O2/c1-3-30-18-6-7-20-19(13-18)16(2)25-22(26-20)28-10-4-5-17(14-28)21(29)24-9-12-27-11-8-23-15-27/h6-8,11,13,15,17H,3-5,9-10,12,14H2,1-2H3,(H,24,29)
InChIKey:
YVNYXBXCNYRZBI-UHFFFAOYSA-N
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Cite this record
CBID:322479 http://www.chembase.cn/molecule-322479.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-3-carboxamide
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IUPAC Traditional name
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1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[2-(imidazol-1-yl)ethyl]piperidine-3-carboxamide
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Synonyms
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1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[2-(1H-imidazol-1-yl)ethyl]-3-piperidinecarboxamide
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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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15.241466
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.5171168
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LogD (pH = 7.4)
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2.0270767
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Log P
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2.0950778
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Molar Refractivity
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115.8657 cm3
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Polarizability
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44.92441 Å3
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Polar Surface Area
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85.17 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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6
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H Donor
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1
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Log P
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3.23
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LOG S
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-6.14
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Polar Surface Area
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85.17 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