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{1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
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ChemBase ID:
323081
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Molecular Formular:
C17H26N4O2
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Molecular Mass:
318.41394
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Monoisotopic Mass:
318.20557609
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(nc2)NC)CC(CC=C(C)C)(CO)CCC1
Canonical SMILES:
OCC1(CCCN(C1)C(=O)c1cnc(nc1)NC)CC=C(C)C
InChI:
InChI=1S/C17H26N4O2/c1-13(2)5-7-17(12-22)6-4-8-21(11-17)15(23)14-9-19-16(18-3)20-10-14/h5,9-10,22H,4,6-8,11-12H2,1-3H3,(H,18,19,20)
InChIKey:
TXOYCCWFTDBTLE-UHFFFAOYSA-N
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Cite this record
CBID:323081 http://www.chembase.cn/molecule-323081.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
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IUPAC Traditional name
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{1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
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Synonyms
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[1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol
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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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14.990746
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.0269123
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LogD (pH = 7.4)
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1.0270051
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Log P
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1.0270063
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Molar Refractivity
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93.7219 cm3
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Polarizability
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34.272415 Å3
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Polar Surface Area
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78.35 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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2
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Log P
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0.53
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LOG S
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-1.98
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Polar Surface Area
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78.35 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