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N-(adamantan-2-ylmethyl)-6-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

ChemBase ID: 420251
Molecular Formular: C27H39N5O2
Molecular Mass: 465.63086
Monoisotopic Mass: 465.31037551
SMILES and InChIs

SMILES:
c1(c(nn(c1C)C)C)C(N(Cc1[nH]c(=O)c(cc1)C(=O)NCC1C2CC3CC1CC(C2)C3)C)C
Canonical SMILES:
CN(C(c1c(C)nn(c1C)C)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3
InChI:
InChI=1S/C27H39N5O2/c1-15-25(17(3)32(5)30-15)16(2)31(4)14-22-6-7-23(27(34)29-22)26(33)28-13-24-20-9-18-8-19(11-20)12-21(24)10-18/h6-7,16,18-21,24H,8-14H2,1-5H3,(H,28,33)(H,29,34)
InChIKey:
GASSSOIGYKCHDF-UHFFFAOYSA-N

Cite this record

CBID:420251 http://www.chembase.cn/molecule-420251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(adamantan-2-ylmethyl)-6-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
IUPAC Traditional name
N-(adamantan-2-ylmethyl)-6-({methyl[1-(trimethylpyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
Synonyms
N-(2-adamantylmethyl)-6-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

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 10.167063  H Acceptors
H Donor LogD (pH = 5.5) 0.39998993 
LogD (pH = 7.4) 1.8990037  Log P 2.1194952 
Molar Refractivity 147.9391 cm3 Polarizability 51.637547 Å3
Polar Surface Area 79.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.83  LOG S -5.96 
Polar Surface Area 83.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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