-
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
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
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
10.167063
|
H Acceptors
|
4
|
H Donor
|
2
|
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
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
1.83
|
LOG S
|
-5.96
|
Polar Surface Area
|
83.02 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent