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(1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

ChemBase ID: 322757
Molecular Formular: C19H26N6O
Molecular Mass: 354.44934
Monoisotopic Mass: 354.21680948
SMILES and InChIs

SMILES:
N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
Canonical SMILES:
CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
InChI:
InChI=1S/C19H26N6O/c1-3-18-20-6-15(7-21-18)19(26)25-9-14-4-5-16(25)10-24(8-14)11-17-13(2)22-12-23-17/h6-7,12,14,16H,3-5,8-11H2,1-2H3,(H,22,23)/t14-,16+/m0/s1
InChIKey:
VBNCYASFVCGGFT-GOEBONIOSA-N

Cite this record

CBID:322757 http://www.chembase.cn/molecule-322757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1S*,5R*)-6-[(2-ethyl-5-pyrimidinyl)carbonyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11336385 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 14.055654  H Acceptors
H Donor LogD (pH = 5.5) -1.7406158 
LogD (pH = 7.4) 0.0711411  Log P 0.46389583 
Molar Refractivity 100.7533 cm3 Polarizability 37.964886 Å3
Polar Surface Area 78.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.49  LOG S -2.68 
Polar Surface Area 78.01 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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