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methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

ChemBase ID: 340800
Molecular Formular: C21H23N5O
Molecular Mass: 361.44022
Monoisotopic Mass: 361.19026038
SMILES and InChIs

SMILES:
c12c(cnn1cc(cn2)CN(Cc1cc(no1)C(C)C)C)c1ccccc1
Canonical SMILES:
CN(Cc1onc(c1)C(C)C)Cc1cnc2n(c1)ncc2c1ccccc1
InChI:
InChI=1S/C21H23N5O/c1-15(2)20-9-18(27-24-20)14-25(3)12-16-10-22-21-19(11-23-26(21)13-16)17-7-5-4-6-8-17/h4-11,13,15H,12,14H2,1-3H3
InChIKey:
KDIWSKBNHXOILP-UHFFFAOYSA-N

Cite this record

CBID:340800 http://www.chembase.cn/molecule-340800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
IUPAC Traditional name
[(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
Synonyms
1-(3-isopropylisoxazol-5-yl)-N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13930163 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) 2.419341  LogD (pH = 7.4) 3.549711 
Log P 3.6255066  Molar Refractivity 117.1775 cm3
Polarizability 41.418728 Å3 Polar Surface Area 59.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.14  LOG S -2.65 
Polar Surface Area 59.46 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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