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N4-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

ChemBase ID: 321838
Molecular Formular: C17H24N6S
Molecular Mass: 344.47766
Monoisotopic Mass: 344.1783158
SMILES and InChIs

SMILES:
c1(nc(nc2c1CCN(Cc1nc(cs1)C)CC2)N)NC1CCC1
Canonical SMILES:
Nc1nc2CCN(CCc2c(n1)NC1CCC1)Cc1scc(n1)C
InChI:
InChI=1S/C17H24N6S/c1-11-10-24-15(19-11)9-23-7-5-13-14(6-8-23)21-17(18)22-16(13)20-12-3-2-4-12/h10,12H,2-9H2,1H3,(H3,18,20,21,22)
InChIKey:
DONVGKZNDWJGBW-UHFFFAOYSA-N

Cite this record

CBID:321838 http://www.chembase.cn/molecule-321838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N4-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
IUPAC Traditional name
N4-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
Synonyms
N~4~-cyclobutyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-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
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 17.594286  H Acceptors
H Donor LogD (pH = 5.5) -0.6090609 
LogD (pH = 7.4) 1.4135733  Log P 1.7645369 
Molar Refractivity 99.4572 cm3 Polarizability 36.4408 Å3
Polar Surface Area 79.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.62  LOG S -3.79 
Polar Surface Area 79.96 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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