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N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

ChemBase ID: 510091
Molecular Formular: C21H31N7
Molecular Mass: 381.51774
Monoisotopic Mass: 381.26409403
SMILES and InChIs

SMILES:
n1c(nc(cc1N1CCC(NCc2nc(cc(n2)C)C)CC1)C)N1CCCC1
Canonical SMILES:
Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1nc(C)cc(n1)C
InChI:
InChI=1S/C21H31N7/c1-15-12-16(2)24-19(23-15)14-22-18-6-10-27(11-7-18)20-13-17(3)25-21(26-20)28-8-4-5-9-28/h12-13,18,22H,4-11,14H2,1-3H3
InChIKey:
XIGJKGKJFLOSHS-UHFFFAOYSA-N

Cite this record

CBID:510091 http://www.chembase.cn/molecule-510091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
IUPAC Traditional name
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
Synonyms
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40470058 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) -1.1329345  LogD (pH = 7.4) 1.7598282 
Log P 2.5270255  Molar Refractivity 114.0985 cm3
Polarizability 42.391415 Å3 Polar Surface Area 70.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.95  LOG S -3.49 
Polar Surface Area 70.07 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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