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(3S,4S)-1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

ChemBase ID: 420150
Molecular Formular: C20H35N5O2
Molecular Mass: 377.5242
Monoisotopic Mass: 377.27907539
SMILES and InChIs

SMILES:
n1c(nc(cc1N1CCC(N2C[C@@H]([C@H](C2)O)OC(C)C)CC1)CC)N(C)C
Canonical SMILES:
CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N1C[C@@H]([C@H](C1)O)OC(C)C
InChI:
InChI=1S/C20H35N5O2/c1-6-15-11-19(22-20(21-15)23(4)5)24-9-7-16(8-10-24)25-12-17(26)18(13-25)27-14(2)3/h11,14,16-18,26H,6-10,12-13H2,1-5H3/t17-,18-/m0/s1
InChIKey:
WHDWXKNUJUUIDD-ROUUACIJSA-N

Cite this record

CBID:420150 http://www.chembase.cn/molecule-420150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
IUPAC Traditional name
(3S,4S)-1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-4-isopropoxypyrrolidin-3-ol
Synonyms
(3S*,4S*)-1-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-4-isopropoxypyrrolidin-3-ol

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 13.790371  H Acceptors
H Donor LogD (pH = 5.5) -2.418168 
LogD (pH = 7.4) 0.5604419  Log P 2.3820934 
Molar Refractivity 110.3831 cm3 Polarizability 41.585537 Å3
Polar Surface Area 64.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.53  LOG S -3.1 
Polar Surface Area 64.96 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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