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N-methyl-4-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]pyridin-2-amine

ChemBase ID: 450031
Molecular Formular: C16H23N5O
Molecular Mass: 301.38672
Monoisotopic Mass: 301.19026038
SMILES and InChIs

SMILES:
n1c(n(nc1C1CCOCC1)CCC)c1cc(ncc1)NC
Canonical SMILES:
CCCn1nc(nc1c1ccnc(c1)NC)C1CCOCC1
InChI:
InChI=1S/C16H23N5O/c1-3-8-21-16(13-4-7-18-14(11-13)17-2)19-15(20-21)12-5-9-22-10-6-12/h4,7,11-12H,3,5-6,8-10H2,1-2H3,(H,17,18)
InChIKey:
QUURLWAZJMTLCB-UHFFFAOYSA-N

Cite this record

CBID:450031 http://www.chembase.cn/molecule-450031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-4-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]pyridin-2-amine
IUPAC Traditional name
N-methyl-4-[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]pyridin-2-amine
Synonyms
N-methyl-4-[1-propyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.0841331  LogD (pH = 7.4) 2.328684 
Log P 2.3329647  Molar Refractivity 110.2352 cm3
Polarizability 33.14069 Å3 Polar Surface Area 64.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.49  LOG S -3.52 
Polar Surface Area 64.86 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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