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1-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 865646
Molecular Formular: C17H23N9O
Molecular Mass: 369.42422
Monoisotopic Mass: 369.2025564
SMILES and InChIs

SMILES:
c1(nnn(c1)C1CCN(c2nc(c(C#N)cn2)N)CC1)C(=O)N(CC)CC
Canonical SMILES:
CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ncc(c(n1)N)C#N)CC
InChI:
InChI=1S/C17H23N9O/c1-3-24(4-2)16(27)14-11-26(23-22-14)13-5-7-25(8-6-13)17-20-10-12(9-18)15(19)21-17/h10-11,13H,3-8H2,1-2H3,(H2,19,20,21)
InChIKey:
SFNDRHXHRVLIMA-UHFFFAOYSA-N

Cite this record

CBID:865646 http://www.chembase.cn/molecule-865646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
1-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
Synonyms
1-[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66714653 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 18.596657  H Acceptors
H Donor LogD (pH = 5.5) 0.70905215 
LogD (pH = 7.4) 0.71247464  Log P 0.71251845 
Molar Refractivity 114.6108 cm3 Polarizability 36.867874 Å3
Polar Surface Area 129.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.38  LOG S -3.34 
Polar Surface Area 129.85 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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