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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
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ChemBase ID:
470289
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Molecular Formular:
C16H18N8O2
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Molecular Mass:
354.36652
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Monoisotopic Mass:
354.15527186
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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
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Cite this record
CBID:470289 http://www.chembase.cn/molecule-470289.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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2-{[7-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.585202
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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-0.4179521
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LogD (pH = 7.4)
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-0.36334908
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Log P
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-0.36260545
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Molar Refractivity
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108.5859 cm3
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Polarizability
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34.35714 Å3
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Polar Surface Area
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121.43 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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2
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Log P
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-1.53
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LOG S
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-1.79
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Polar Surface Area
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121.43 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent