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5-methanesulfonyl-4-(piperidin-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
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ChemBase ID:
470525
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Molecular Formular:
C19H33N5O2S
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Molecular Mass:
395.56262
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Monoisotopic Mass:
395.23549632
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SMILES and InChIs
SMILES:
c1(S(=O)(=O)C)c(nc(nc1)NC1CC(NC(C1)(C)C)(C)C)C1CNCCC1
Canonical SMILES:
CC1(C)CC(Nc2ncc(c(n2)C2CCCNC2)S(=O)(=O)C)CC(N1)(C)C
InChI:
InChI=1S/C19H33N5O2S/c1-18(2)9-14(10-19(3,4)24-18)22-17-21-12-15(27(5,25)26)16(23-17)13-7-6-8-20-11-13/h12-14,20,24H,6-11H2,1-5H3,(H,21,22,23)
InChIKey:
IOARIUPGQQRELT-UHFFFAOYSA-N
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Cite this record
CBID:470525 http://www.chembase.cn/molecule-470525.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-methanesulfonyl-4-(piperidin-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
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IUPAC Traditional name
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5-methanesulfonyl-4-(piperidin-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
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Synonyms
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5-(methylsulfonyl)-4-piperidin-3-yl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-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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13.9400625
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-5.8890963
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LogD (pH = 7.4)
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-4.0301657
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Log P
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0.47052523
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Molar Refractivity
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110.0052 cm3
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Polarizability
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42.969418 Å3
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Polar Surface Area
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96.01 Å2
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Rotatable Bonds
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4
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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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3
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Log P
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1.1
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LOG S
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-2.02
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Polar Surface Area
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96.01 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