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9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

ChemBase ID: 340042
Molecular Formular: C16H24N6O2
Molecular Mass: 332.40076
Monoisotopic Mass: 332.19607404
SMILES and InChIs

SMILES:
C12(C(=O)NCCN1C)CCN(C(=O)c1cnc(nc1)NCC)CC2
Canonical SMILES:
CCNc1ncc(cn1)C(=O)N1CCC2(CC1)N(C)CCNC2=O
InChI:
InChI=1S/C16H24N6O2/c1-3-17-15-19-10-12(11-20-15)13(23)22-7-4-16(5-8-22)14(24)18-6-9-21(16)2/h10-11H,3-9H2,1-2H3,(H,18,24)(H,17,19,20)
InChIKey:
WQOGNWHDRVUKNH-UHFFFAOYSA-N

Cite this record

CBID:340042 http://www.chembase.cn/molecule-340042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
IUPAC Traditional name
9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
Synonyms
9-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.42477  H Acceptors
H Donor LogD (pH = 5.5) -2.3932934 
LogD (pH = 7.4) -1.245344  Log P -1.1657549 
Molar Refractivity 92.8079 cm3 Polarizability 34.0991 Å3
Polar Surface Area 90.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.94  LOG S -1.28 
Polar Surface Area 90.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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