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(3S)-N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-3-amine

ChemBase ID: 370482
Molecular Formular: C19H25N5O
Molecular Mass: 339.4347
Monoisotopic Mass: 339.20591045
SMILES and InChIs

SMILES:
N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@@H](N(C)C)CCCC1
Canonical SMILES:
CN([C@H]1CCCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1)C
InChI:
InChI=1S/C19H25N5O/c1-23(2)17-10-6-7-11-24(14-17)18(25)15-12-20-19(21-13-15)22-16-8-4-3-5-9-16/h3-5,8-9,12-13,17H,6-7,10-11,14H2,1-2H3,(H,20,21,22)/t17-/m0/s1
InChIKey:
NRTVZCDKSAXLTE-KRWDZBQOSA-N

Cite this record

CBID:370482 http://www.chembase.cn/molecule-370482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-3-amine
IUPAC Traditional name
(3S)-N,N-dimethyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-3-amine
Synonyms
(3S)-1-[(2-anilinopyrimidin-5-yl)carbonyl]-N,N-dimethylazepan-3-amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18276570 external link Add to cart
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 12.811482  H Acceptors
H Donor LogD (pH = 5.5) -0.8052032 
LogD (pH = 7.4) 0.7886791  Log P 2.3952174 
Molar Refractivity 99.8576 cm3 Polarizability 37.634987 Å3
Polar Surface Area 61.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.92  LOG S -2.46 
Polar Surface Area 61.36 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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