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2-(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine

ChemBase ID: 370418
Molecular Formular: C20H23N7
Molecular Mass: 361.44352
Monoisotopic Mass: 361.20149377
SMILES and InChIs

SMILES:
c1(nc(nc2c1CCNCC2)c1ncccc1)N1Cc2n(nc(c2)C)CC1
Canonical SMILES:
Cc1nn2c(c1)CN(CC2)c1nc(nc2c1CCNCC2)c1ccccn1
InChI:
InChI=1S/C20H23N7/c1-14-12-15-13-26(10-11-27(15)25-14)20-16-5-8-21-9-6-17(16)23-19(24-20)18-4-2-3-7-22-18/h2-4,7,12,21H,5-6,8-11,13H2,1H3
InChIKey:
RYMMVPQGIIABDQ-UHFFFAOYSA-N

Cite this record

CBID:370418 http://www.chembase.cn/molecule-370418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine
IUPAC Traditional name
2-(4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl)pyridine
Synonyms
4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18267263 external link Add to cart
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) -1.0222931  LogD (pH = 7.4) 0.1736084 
Log P 2.2573884  Molar Refractivity 127.0974 cm3
Polarizability 39.942818 Å3 Polar Surface Area 71.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.58  LOG S -2.18 
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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