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2-[(7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)amino]ethan-1-ol

ChemBase ID: 470289
Molecular Formular: C16H18N8O2
Molecular Mass: 354.36652
Monoisotopic Mass: 354.15527186
SMILES and InChIs

SMILES:
c12n(nnn1)ccc(C(=O)N1CCc3c(ncnc3CC1)NCCO)c2
Canonical SMILES:
OCCNc1ncnc2c1CCN(CC2)C(=O)c1ccn2c(c1)nnn2
InChI:
InChI=1S/C16H18N8O2/c25-8-4-17-15-12-2-5-23(6-3-13(12)18-10-19-15)16(26)11-1-7-24-14(9-11)20-21-22-24/h1,7,9-10,25H,2-6,8H2,(H,17,18,19)
InChIKey:
OHWIGALYDVYTLP-UHFFFAOYSA-N

Cite this record

CBID:470289 http://www.chembase.cn/molecule-470289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)amino]ethan-1-ol
IUPAC Traditional name
2-[(7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol
Synonyms
2-{[7-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33931170 external link Add to cart
Data Source Data ID Price
ChemBridge
33931170 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 15.585202  H Acceptors
H Donor LogD (pH = 5.5) -0.4179521 
LogD (pH = 7.4) -0.36334908  Log P -0.36260545 
Molar Refractivity 108.5859 cm3 Polarizability 34.35714 Å3
Polar Surface Area 121.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.53  LOG S -1.79 
Polar Surface Area 121.43 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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