-
6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
-
ChemBase ID:
340612
-
Molecular Formular:
C23H25N3O2S
-
Molecular Mass:
407.5285
-
Monoisotopic Mass:
407.16674806
-
SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(cc1)CN(Cc1cscc1)C)C(=O)NC1c2c(CCC1)cccc2
Canonical SMILES:
CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2)Cc1ccsc1
InChI:
InChI=1S/C23H25N3O2S/c1-26(13-16-11-12-29-15-16)14-18-9-10-20(22(27)24-18)23(28)25-21-8-4-6-17-5-2-3-7-19(17)21/h2-3,5,7,9-12,15,21H,4,6,8,13-14H2,1H3,(H,24,27)(H,25,28)
InChIKey:
XULMGDZYWBLPJW-UHFFFAOYSA-N
-
Cite this record
CBID:340612 http://www.chembase.cn/molecule-340612.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
|
|
|
IUPAC Traditional name
|
6-{[methyl(thiophen-3-ylmethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
|
|
|
Synonyms
|
6-{[methyl(3-thienylmethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-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
|
10.168259
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.3767632
|
LogD (pH = 7.4)
|
2.879582
|
Log P
|
3.1029289
|
Molar Refractivity
|
118.4409 cm3
|
Polarizability
|
44.43095 Å3
|
Polar Surface Area
|
61.44 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
2
|
Log P
|
2.53
|
LOG S
|
-5.09
|
Polar Surface Area
|
65.2 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent