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6-methyl-2-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one
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ChemBase ID:
470837
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Molecular Formular:
C17H24N6OS
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Molecular Mass:
360.47706
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Monoisotopic Mass:
360.17323042
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SMILES and InChIs
SMILES:
n1c(N2CCC(CC2)NCCc2[nH]c(=O)cc(n2)C)ccnc1SC
Canonical SMILES:
CSc1nccc(n1)N1CCC(CC1)NCCc1nc(C)cc(=O)[nH]1
InChI:
InChI=1S/C17H24N6OS/c1-12-11-16(24)21-14(20-12)3-7-18-13-5-9-23(10-6-13)15-4-8-19-17(22-15)25-2/h4,8,11,13,18H,3,5-7,9-10H2,1-2H3,(H,20,21,24)
InChIKey:
UKDZOMSQAGFFEO-UHFFFAOYSA-N
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Cite this record
CBID:470837 http://www.chembase.cn/molecule-470837.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-methyl-2-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one
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IUPAC Traditional name
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6-methyl-2-[2-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-3H-pyrimidin-4-one
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Synonyms
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6-methyl-2-[2-({1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]pyrimidin-4(3H)-one
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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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9.050062
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-2.1614451
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LogD (pH = 7.4)
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-0.8343486
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Log P
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0.46379897
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Molar Refractivity
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103.6348 cm3
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Polarizability
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38.463158 Å3
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Polar Surface Area
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82.51 Å2
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Rotatable Bonds
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6
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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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2
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Log P
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1.11
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LOG S
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-2.78
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Polar Surface Area
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86.8 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent