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N4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

ChemBase ID: 370643
Molecular Formular: C19H31N7
Molecular Mass: 357.49634
Monoisotopic Mass: 357.26409403
SMILES and InChIs

SMILES:
n1c(nc2c(c1NCCc1c(n(nc1C)CC)C)CCNCC2)N(C)C
Canonical SMILES:
CCn1nc(c(c1C)CCNc1nc(nc2c1CCNCC2)N(C)C)C
InChI:
InChI=1S/C19H31N7/c1-6-26-14(3)15(13(2)24-26)8-12-21-18-16-7-10-20-11-9-17(16)22-19(23-18)25(4)5/h20H,6-12H2,1-5H3,(H,21,22,23)
InChIKey:
WAYQXGNUNLIVBU-UHFFFAOYSA-N

Cite this record

CBID:370643 http://www.chembase.cn/molecule-370643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
IUPAC Traditional name
N4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
Synonyms
N~4~-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N~2~,N~2~-dimethyl-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 Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.5666966  LogD (pH = 7.4) -0.21966211 
Log P 1.9492568  Molar Refractivity 121.0998 cm3
Polarizability 39.637177 Å3 Polar Surface Area 70.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.03  LOG S -3.39 
Polar Surface Area 70.9 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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