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4-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

ChemBase ID: 341082
Molecular Formular: C20H26N4O2
Molecular Mass: 354.44604
Monoisotopic Mass: 354.20557609
SMILES and InChIs

SMILES:
C(=O)(c1cc(N(CC2(CO)CCCC2)C)ccn1)NCc1cnccc1
Canonical SMILES:
OCC1(CCCC1)CN(c1ccnc(c1)C(=O)NCc1cccnc1)C
InChI:
InChI=1S/C20H26N4O2/c1-24(14-20(15-25)7-2-3-8-20)17-6-10-22-18(11-17)19(26)23-13-16-5-4-9-21-12-16/h4-6,9-12,25H,2-3,7-8,13-15H2,1H3,(H,23,26)
InChIKey:
SLJCKHSRDODKGH-UHFFFAOYSA-N

Cite this record

CBID:341082 http://www.chembase.cn/molecule-341082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
IUPAC Traditional name
4-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
Synonyms
4-[{[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P 1.84 
LOG S -2.06  Polar Surface Area 78.35 Å2
Lipinski's Rule of Five true  Acid pKa 14.390746 
H Acceptors H Donor
LogD (pH = 5.5) 1.4580258  LogD (pH = 7.4) 1.5955974 
Log P 1.5975289  Molar Refractivity 101.7053 cm3
Polarizability 38.562237 Å3 Polar Surface Area 78.35 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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