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1-methyl-2-[2-(propan-2-yl)pyrimidin-5-yl]-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

ChemBase ID: 866106
Molecular Formular: C19H23N5O2S
Molecular Mass: 385.48322
Monoisotopic Mass: 385.157246
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc2nc(n(c2cc1)C)c1cnc(nc1)C(C)C)N1CCCC1
Canonical SMILES:
CC(c1ncc(cn1)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1)C
InChI:
InChI=1S/C19H23N5O2S/c1-13(2)18-20-11-14(12-21-18)19-22-16-10-15(6-7-17(16)23(19)3)27(25,26)24-8-4-5-9-24/h6-7,10-13H,4-5,8-9H2,1-3H3
InChIKey:
BDPCODQZFIDSSS-UHFFFAOYSA-N

Cite this record

CBID:866106 http://www.chembase.cn/molecule-866106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-[2-(propan-2-yl)pyrimidin-5-yl]-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(2-isopropylpyrimidin-5-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
Synonyms
2-(2-isopropylpyrimidin-5-yl)-1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
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)
Log P 2.8703935  Molar Refractivity 114.9492 cm3
Polarizability 42.25054 Å3 Polar Surface Area 80.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.868336  LogD (pH = 7.4) 2.8703675 
Log P 2.61  LOG S -4.46 
Polar Surface Area 80.98 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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