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(4aR,8aR)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

ChemBase ID: 450087
Molecular Formular: C20H32N6O2
Molecular Mass: 388.50708
Monoisotopic Mass: 388.25867429
SMILES and InChIs

SMILES:
C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)NCC)O)N1CCCC1
Canonical SMILES:
CCNc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
InChI:
InChI=1S/C20H32N6O2/c1-2-21-18-22-11-16(12-23-18)13-24-9-5-20(28)6-10-26(15-17(20)14-24)19(27)25-7-3-4-8-25/h11-12,17,28H,2-10,13-15H2,1H3,(H,21,22,23)/t17-,20-/m1/s1
InChIKey:
IMQWKWZIDJQZLO-YLJYHZDGSA-N

Cite this record

CBID:450087 http://www.chembase.cn/molecule-450087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,8aR)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
IUPAC Traditional name
(4aR,8aR)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
Synonyms
(4aR*,8aR*)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-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 14.378113  H Acceptors
H Donor LogD (pH = 5.5) -2.6531477 
LogD (pH = 7.4) -0.9954449  Log P -0.6112635 
Molar Refractivity 110.6571 cm3 Polarizability 41.46593 Å3
Polar Surface Area 84.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.12  LOG S -3.44 
Polar Surface Area 84.83 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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