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4-(1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one

ChemBase ID: 420049
Molecular Formular: C28H32N6O2
Molecular Mass: 484.59268
Monoisotopic Mass: 484.25867429
SMILES and InChIs

SMILES:
n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)C(c2n[nH]c(=O)c3c2cccc3)C)CC1
Canonical SMILES:
O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
InChI:
InChI=1S/C28H32N6O2/c1-18(25-21-9-4-5-10-22(21)27(35)32-31-25)28(36)33-15-12-20(13-16-33)34-24(17-19-7-2-3-8-19)30-23-11-6-14-29-26(23)34/h4-6,9-11,14,18-20H,2-3,7-8,12-13,15-17H2,1H3,(H,32,35)
InChIKey:
WGQPIKFNXAQQHQ-UHFFFAOYSA-N

Cite this record

CBID:420049 http://www.chembase.cn/molecule-420049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one
IUPAC Traditional name
4-(1-{4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)-2H-phthalazin-1-one
Synonyms
4-(2-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}-1-methyl-2-oxoethyl)-1(2H)-phthalazinone

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 11.043346  H Acceptors
H Donor LogD (pH = 5.5) 3.3599236 
LogD (pH = 7.4) 3.3607652  Log P 3.3608644 
Molar Refractivity 137.2714 cm3 Polarizability 52.796516 Å3
Polar Surface Area 92.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.17  LOG S -6.67 
Polar Surface Area 96.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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