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1-[2-(ethoxymethyl)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

ChemBase ID: 420198
Molecular Formular: C18H28N4O3
Molecular Mass: 348.43992
Monoisotopic Mass: 348.21614078
SMILES and InChIs

SMILES:
c1(c2c(nc(n1)COCC)CCN(C(=O)C)CC2)N1CCC(CC1)O
Canonical SMILES:
CCOCc1nc2CCN(CCc2c(n1)N1CCC(CC1)O)C(=O)C
InChI:
InChI=1S/C18H28N4O3/c1-3-25-12-17-19-16-7-11-21(13(2)23)10-6-15(16)18(20-17)22-8-4-14(24)5-9-22/h14,24H,3-12H2,1-2H3
InChIKey:
JNJKLZFZDMLPAU-UHFFFAOYSA-N

Cite this record

CBID:420198 http://www.chembase.cn/molecule-420198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(ethoxymethyl)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
IUPAC Traditional name
1-[2-(ethoxymethyl)-4-(4-hydroxypiperidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
Synonyms
1-[7-acetyl-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.177715  H Acceptors
H Donor LogD (pH = 5.5) 0.4697199 
LogD (pH = 7.4) 0.47187534  Log P 0.4719029 
Molar Refractivity 97.3158 cm3 Polarizability 36.54517 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.25  LOG S -3.26 
Polar Surface Area 78.79 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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