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2-amino-4-(isoquinolin-5-yl)-6-(1-methyl-1H-pyrrol-2-yl)pyridine-3-carbonitrile

ChemBase ID: 341108
Molecular Formular: C20H15N5
Molecular Mass: 325.3666
Monoisotopic Mass: 325.13274551
SMILES and InChIs

SMILES:
c1(c(c(nc(c2n(ccc2)C)c1)N)C#N)c1c2c(cncc2)ccc1
Canonical SMILES:
N#Cc1c(N)nc(cc1c1cccc2c1ccnc2)c1cccn1C
InChI:
InChI=1S/C20H15N5/c1-25-9-3-6-19(25)18-10-16(17(11-21)20(22)24-18)15-5-2-4-13-12-23-8-7-14(13)15/h2-10,12H,1H3,(H2,22,24)
InChIKey:
VKCQCKRRNSVEAB-UHFFFAOYSA-N

Cite this record

CBID:341108 http://www.chembase.cn/molecule-341108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-(isoquinolin-5-yl)-6-(1-methyl-1H-pyrrol-2-yl)pyridine-3-carbonitrile
IUPAC Traditional name
2-amino-4-(isoquinolin-5-yl)-6-(1-methylpyrrol-2-yl)pyridine-3-carbonitrile
Synonyms
2-amino-4-isoquinolin-5-yl-6-(1-methyl-1H-pyrrol-2-yl)nicotinonitrile

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 19.150917  H Acceptors
H Donor LogD (pH = 5.5) 2.9663196 
LogD (pH = 7.4) 3.0516346  Log P 3.052868 
Molar Refractivity 98.3633 cm3 Polarizability 40.564312 Å3
Polar Surface Area 80.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.5  LOG S -4.83 
Polar Surface Area 80.52 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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