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2-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)propan-1-ol

ChemBase ID: 866038
Molecular Formular: C18H24N6O2
Molecular Mass: 356.42216
Monoisotopic Mass: 356.19607404
SMILES and InChIs

SMILES:
C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC(CO)C)cc1
Canonical SMILES:
OCC(Nc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C
InChI:
InChI=1S/C18H24N6O2/c1-14(13-25)22-16-5-4-15(12-21-16)17(26)23-8-3-9-24(11-10-23)18-19-6-2-7-20-18/h2,4-7,12,14,25H,3,8-11,13H2,1H3,(H,21,22)
InChIKey:
IQAGFNWFZDTRJK-UHFFFAOYSA-N

Cite this record

CBID:866038 http://www.chembase.cn/molecule-866038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
IUPAC Traditional name
2-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
Synonyms
2-({5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}amino)propan-1-ol

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 15.11445  H Acceptors
H Donor LogD (pH = 5.5) 0.28307357 
LogD (pH = 7.4) 0.39904281  Log P 0.40074968 
Molar Refractivity 102.0156 cm3 Polarizability 37.00258 Å3
Polar Surface Area 94.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.64  LOG S -2.35 
Polar Surface Area 94.48 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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