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7-(furan-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

ChemBase ID: 341223
Molecular Formular: C20H28N4O2
Molecular Mass: 356.46192
Monoisotopic Mass: 356.22122616
SMILES and InChIs

SMILES:
c12c(N(CC3OCCCC3)C)ncnc1CCN(Cc1cocc1)CC2
Canonical SMILES:
CN(c1ncnc2c1CCN(CC2)Cc1ccoc1)CC1CCCCO1
InChI:
InChI=1S/C20H28N4O2/c1-23(13-17-4-2-3-10-26-17)20-18-5-8-24(12-16-7-11-25-14-16)9-6-19(18)21-15-22-20/h7,11,14-15,17H,2-6,8-10,12-13H2,1H3
InChIKey:
KFJNJSXPDYUYDI-UHFFFAOYSA-N

Cite this record

CBID:341223 http://www.chembase.cn/molecule-341223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(furan-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
IUPAC Traditional name
7-(furan-3-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
Synonyms
7-(3-furylmethyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13989701 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.1963015  LogD (pH = 7.4) 1.9745088 
Log P 2.7798831  Molar Refractivity 103.4756 cm3
Polarizability 38.83587 Å3 Polar Surface Area 54.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.05  LOG S -2.54 
Polar Surface Area 54.63 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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