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2-(dimethylamino)-N-(1-{7-[3-(2-methoxyphenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

ChemBase ID: 323951
Molecular Formular: C25H38N6O3
Molecular Mass: 470.60762
Monoisotopic Mass: 470.30053911
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCN(C(=O)CCc1c(OC)cccc1)CC2)C(NC(=O)CN(C)C)CC(C)C
Canonical SMILES:
COc1ccccc1CCC(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)CN(C)C)CC(C)C
InChI:
InChI=1S/C25H38N6O3/c1-18(2)16-20(26-23(32)17-29(3)4)25-28-27-22-12-13-30(14-15-31(22)25)24(33)11-10-19-8-6-7-9-21(19)34-5/h6-9,18,20H,10-17H2,1-5H3,(H,26,32)
InChIKey:
YGAXJVGEWLXMEG-UHFFFAOYSA-N

Cite this record

CBID:323951 http://www.chembase.cn/molecule-323951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethylamino)-N-(1-{7-[3-(2-methoxyphenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
IUPAC Traditional name
2-(dimethylamino)-N-(1-{7-[3-(2-methoxyphenyl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
Synonyms
N~1~-(1-{7-[3-(2-methoxyphenyl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-N~2~,N~2~-dimethylglycinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11505303 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.803605  H Acceptors
H Donor LogD (pH = 5.5) -0.7138811 
LogD (pH = 7.4) 0.92383224  Log P 1.2783371 
Molar Refractivity 133.6238 cm3 Polarizability 51.05995 Å3
Polar Surface Area 92.59 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.51  LOG S -3.58 
Polar Surface Area 92.59 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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