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N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5-methylpyrimidin-2-amine
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ChemBase ID:
420193
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Molecular Formular:
C16H22N4O
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Molecular Mass:
286.37208
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Monoisotopic Mass:
286.17936134
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SMILES and InChIs
SMILES:
c1(ncc(cn1)C)NCC1CN(Cc2occc2)CCC1
Canonical SMILES:
Cc1cnc(nc1)NCC1CCCN(C1)Cc1ccco1
InChI:
InChI=1S/C16H22N4O/c1-13-8-17-16(18-9-13)19-10-14-4-2-6-20(11-14)12-15-5-3-7-21-15/h3,5,7-9,14H,2,4,6,10-12H2,1H3,(H,17,18,19)
InChIKey:
GBHMOJKBNDCFRY-UHFFFAOYSA-N
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Cite this record
CBID:420193 http://www.chembase.cn/molecule-420193.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5-methylpyrimidin-2-amine
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IUPAC Traditional name
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N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5-methylpyrimidin-2-amine
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Synonyms
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N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-5-methylpyrimidin-2-amine
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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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16.40733
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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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-0.6834286
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LogD (pH = 7.4)
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1.0902612
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Log P
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2.0284045
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Molar Refractivity
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85.0771 cm3
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Polarizability
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31.58652 Å3
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Polar Surface Area
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54.19 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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2.1
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LOG S
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-2.07
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Polar Surface Area
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54.19 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