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[(2S,4R)-1-methyl-4-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl]methanol

ChemBase ID: 341338
Molecular Formular: C22H31N5O
Molecular Mass: 381.51444
Monoisotopic Mass: 381.25286064
SMILES and InChIs

SMILES:
n1c(N2CCC(N[C@@H]3C[C@H](N(C3)C)CO)CC2)cc(nc1c1ccccc1)C
Canonical SMILES:
OC[C@@H]1C[C@H](CN1C)NC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
InChI:
InChI=1S/C22H31N5O/c1-16-12-21(25-22(23-16)17-6-4-3-5-7-17)27-10-8-18(9-11-27)24-19-13-20(15-28)26(2)14-19/h3-7,12,18-20,24,28H,8-11,13-15H2,1-2H3/t19-,20+/m1/s1
InChIKey:
GIMOBRJHZLQRNJ-UXHICEINSA-N

Cite this record

CBID:341338 http://www.chembase.cn/molecule-341338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S,4R)-1-methyl-4-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl]methanol
IUPAC Traditional name
[(2S,4R)-1-methyl-4-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl]methanol
Synonyms
((2S,4R)-1-methyl-4-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl)methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.110346  H Acceptors
H Donor LogD (pH = 5.5) -2.3641057 
LogD (pH = 7.4) -0.010797391  Log P 2.38365 
Molar Refractivity 124.1716 cm3 Polarizability 44.19823 Å3
Polar Surface Area 64.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.22  LOG S -2.87 
Polar Surface Area 64.52 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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