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1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-(pyridin-4-yl)propyl]piperidine-4-carboxamide
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ChemBase ID:
340804
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Molecular Formular:
C25H31N5O2
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Molecular Mass:
433.54594
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Monoisotopic Mass:
433.24777526
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SMILES and InChIs
SMILES:
c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(c2ccncc2)CC)CC1
Canonical SMILES:
CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1ccncc1)CC
InChI:
InChI=1S/C25H31N5O2/c1-4-22(18-8-12-26-13-9-18)28-24(31)19-10-14-30(15-11-19)25-27-17(3)21-16-20(32-5-2)6-7-23(21)29-25/h6-9,12-13,16,19,22H,4-5,10-11,14-15H2,1-3H3,(H,28,31)
InChIKey:
FSLJVAYSVBNKFQ-UHFFFAOYSA-N
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Cite this record
CBID:340804 http://www.chembase.cn/molecule-340804.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-[1-(pyridin-4-yl)propyl]piperidine-4-carboxamide
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IUPAC Traditional name
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1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-(pyridin-4-yl)propyl]piperidine-4-carboxamide
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Synonyms
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1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[1-(4-pyridinyl)propyl]-4-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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15.026848
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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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3.3229547
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LogD (pH = 7.4)
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3.475921
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Log P
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3.4781415
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Molar Refractivity
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125.4777 cm3
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Polarizability
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49.055634 Å3
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Polar Surface Area
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80.24 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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5
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H Donor
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1
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Log P
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3.56
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LOG S
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-6.91
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Polar Surface Area
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80.24 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent