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N-propyl-4-{[3-(1H-pyrazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

ChemBase ID: 321953
Molecular Formular: C18H27N7O
Molecular Mass: 357.45328
Monoisotopic Mass: 357.22770852
SMILES and InChIs

SMILES:
c12c(ncnc1CCN(C(=O)NCCC)CC2)NCCCn1nccc1
Canonical SMILES:
CCCNC(=O)N1CCc2c(CC1)c(NCCCn1cccn1)ncn2
InChI:
InChI=1S/C18H27N7O/c1-2-7-20-18(26)24-12-5-15-16(6-13-24)21-14-22-17(15)19-8-3-10-25-11-4-9-23-25/h4,9,11,14H,2-3,5-8,10,12-13H2,1H3,(H,20,26)(H,19,21,22)
InChIKey:
PEJOMKDZDYQUGO-UHFFFAOYSA-N

Cite this record

CBID:321953 http://www.chembase.cn/molecule-321953.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-propyl-4-{[3-(1H-pyrazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
IUPAC Traditional name
N-propyl-4-{[3-(pyrazol-1-yl)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
Synonyms
N-propyl-4-{[3-(1H-pyrazol-1-yl)propyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 14.916478  H Acceptors
H Donor LogD (pH = 5.5) 0.64476264 
LogD (pH = 7.4) 0.7018572  Log P 0.7026369 
Molar Refractivity 114.2341 cm3 Polarizability 37.88536 Å3
Polar Surface Area 87.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.85  LOG S -3.39 
Polar Surface Area 87.97 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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