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N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide

ChemBase ID: 340240
Molecular Formular: C16H22F3N5O
Molecular Mass: 357.3739896
Monoisotopic Mass: 357.17764501
SMILES and InChIs

SMILES:
N1(C[C@@H]([C@@H](NC(=O)CCC(F)(F)F)C1)C1CC1)Cc1cnc(nc1)N
Canonical SMILES:
O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(nc1)N)CCC(F)(F)F
InChI:
InChI=1S/C16H22F3N5O/c17-16(18,19)4-3-14(25)23-13-9-24(8-12(13)11-1-2-11)7-10-5-21-15(20)22-6-10/h5-6,11-13H,1-4,7-9H2,(H,23,25)(H2,20,21,22)/t12-,13+/m1/s1
InChIKey:
BNZVHTBRAHGNTP-OLZOCXBDSA-N

Cite this record

CBID:340240 http://www.chembase.cn/molecule-340240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
IUPAC Traditional name
N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
Synonyms
N-{(3R*,4S*)-1-[(2-amino-5-pyrimidinyl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-4,4,4-trifluorobutanamide

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 12.784832  H Acceptors
H Donor LogD (pH = 5.5) -1.3364666 
LogD (pH = 7.4) 0.38212755  Log P 0.89350843 
Molar Refractivity 87.6466 cm3 Polarizability 32.400288 Å3
Polar Surface Area 84.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.24  LOG S -3.32 
Polar Surface Area 84.14 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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