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2-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

ChemBase ID: 510241
Molecular Formular: C17H21N7S
Molecular Mass: 355.46054
Monoisotopic Mass: 355.15791471
SMILES and InChIs

SMILES:
c1(N2CCc3c(nc(nc3CC2)C)NCCn2nccc2)nccs1
Canonical SMILES:
Cc1nc(NCCn2cccn2)c2c(n1)CCN(CC2)c1nccs1
InChI:
InChI=1S/C17H21N7S/c1-13-21-15-4-10-23(17-19-7-12-25-17)9-3-14(15)16(22-13)18-6-11-24-8-2-5-20-24/h2,5,7-8,12H,3-4,6,9-11H2,1H3,(H,18,21,22)
InChIKey:
LKKYOFMGARTIHD-UHFFFAOYSA-N

Cite this record

CBID:510241 http://www.chembase.cn/molecule-510241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-7-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
IUPAC Traditional name
2-methyl-N-[2-(pyrazol-1-yl)ethyl]-7-(1,3-thiazol-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
Synonyms
2-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-7-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

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 19.831951  H Acceptors
H Donor LogD (pH = 5.5) 1.5029011 
LogD (pH = 7.4) 2.4143898  Log P 2.457182 
Molar Refractivity 112.0561 cm3 Polarizability 36.461437 Å3
Polar Surface Area 71.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.25  LOG S -2.86 
Polar Surface Area 71.76 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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