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N-{[3-methyl-7-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide

ChemBase ID: 340923
Molecular Formular: C21H21N5O2S
Molecular Mass: 407.48874
Monoisotopic Mass: 407.14159594
SMILES and InChIs

SMILES:
N1(C(=O)c2sc(cc2)C)Cc2c(c(CNC(=O)c3nccnc3)c(nc2)C)CC1
Canonical SMILES:
Cc1ccc(s1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1nccnc1)C
InChI:
InChI=1S/C21H21N5O2S/c1-13-3-4-19(29-13)21(28)26-8-5-16-15(12-26)9-24-14(2)17(16)10-25-20(27)18-11-22-6-7-23-18/h3-4,6-7,9,11H,5,8,10,12H2,1-2H3,(H,25,27)
InChIKey:
MVMMGJYELWKMHG-UHFFFAOYSA-N

Cite this record

CBID:340923 http://www.chembase.cn/molecule-340923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[3-methyl-7-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
IUPAC Traditional name
N-{[3-methyl-7-(5-methylthiophene-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}pyrazine-2-carboxamide
Synonyms
N-({3-methyl-7-[(5-methyl-2-thienyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-pyrazinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13947552 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 13.433082  H Acceptors
H Donor LogD (pH = 5.5) 1.0865418 
LogD (pH = 7.4) 1.2546616  Log P 1.2573347 
Molar Refractivity 111.1347 cm3 Polarizability 41.365814 Å3
Polar Surface Area 88.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.8  LOG S -5.24 
Polar Surface Area 88.08 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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