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N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

ChemBase ID: 320339
Molecular Formular: C19H15N5OS
Molecular Mass: 361.4203
Monoisotopic Mass: 361.09973113
SMILES and InChIs

SMILES:
n1c(sc2c1cccc2)CCNC(=O)c1cnc(nc1)c1ccncc1
Canonical SMILES:
O=C(c1cnc(nc1)c1ccncc1)NCCc1nc2c(s1)cccc2
InChI:
InChI=1S/C19H15N5OS/c25-19(14-11-22-18(23-12-14)13-5-8-20-9-6-13)21-10-7-17-24-15-3-1-2-4-16(15)26-17/h1-6,8-9,11-12H,7,10H2,(H,21,25)
InChIKey:
QJXZOGMWKVCYPU-UHFFFAOYSA-N

Cite this record

CBID:320339 http://www.chembase.cn/molecule-320339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
IUPAC Traditional name
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
Synonyms
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.138196  H Acceptors
H Donor LogD (pH = 5.5) 2.3515954 
LogD (pH = 7.4) 2.3536239  Log P 2.3536506 
Molar Refractivity 109.6613 cm3 Polarizability 39.32716 Å3
Polar Surface Area 80.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.19  LOG S -3.71 
Polar Surface Area 80.66 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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