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N4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

ChemBase ID: 341743
Molecular Formular: C18H21N7O
Molecular Mass: 351.40564
Monoisotopic Mass: 351.18075833
SMILES and InChIs

SMILES:
n1c(c2c(nc1N)CCNCC2)NCc1ccc(c2nc(on2)C)cc1
Canonical SMILES:
Nc1nc(NCc2ccc(cc2)c2noc(n2)C)c2c(n1)CCNCC2
InChI:
InChI=1S/C18H21N7O/c1-11-22-16(25-26-11)13-4-2-12(3-5-13)10-21-17-14-6-8-20-9-7-15(14)23-18(19)24-17/h2-5,20H,6-10H2,1H3,(H3,19,21,23,24)
InChIKey:
WZNDZJDDRGCCLP-UHFFFAOYSA-N

Cite this record

CBID:341743 http://www.chembase.cn/molecule-341743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
IUPAC Traditional name
N4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
Synonyms
N~4~-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14061870 external link Add to cart
Data Source Data ID Price
ChemBridge
14061870 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 17.59501  H Acceptors
H Donor LogD (pH = 5.5) -1.7429106 
LogD (pH = 7.4) -0.1429962  Log P 2.0443296 
Molar Refractivity 113.6913 cm3 Polarizability 37.406353 Å3
Polar Surface Area 114.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.84  LOG S -2.33 
Polar Surface Area 114.78 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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