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2-methyl-4-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine

ChemBase ID: 322584
Molecular Formular: C21H27N5O
Molecular Mass: 365.47198
Monoisotopic Mass: 365.22156051
SMILES and InChIs

SMILES:
c1(nc(nc(c1)C1CN(C(=O)c2cc(cnc2)C)CCC1)C)N1CCCC1
Canonical SMILES:
Cc1cncc(c1)C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
InChI:
InChI=1S/C21H27N5O/c1-15-10-18(13-22-12-15)21(27)26-9-5-6-17(14-26)19-11-20(24-16(2)23-19)25-7-3-4-8-25/h10-13,17H,3-9,14H2,1-2H3
InChIKey:
DUAKJCZINDCJMT-UHFFFAOYSA-N

Cite this record

CBID:322584 http://www.chembase.cn/molecule-322584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
IUPAC Traditional name
2-methyl-4-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-6-(pyrrolidin-1-yl)pyrimidine
Synonyms
2-methyl-4-{1-[(5-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.4241529  LogD (pH = 7.4) 2.8297691 
Log P 2.8381746  Molar Refractivity 107.6196 cm3
Polarizability 39.849327 Å3 Polar Surface Area 62.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.02  LOG S -2.74 
Polar Surface Area 62.22 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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