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N-[1-(ethylcarbamoyl)piperidin-4-yl]-2-(propan-2-yl)pyrimidine-4-carboxamide

ChemBase ID: 450115
Molecular Formular: C16H25N5O2
Molecular Mass: 319.402
Monoisotopic Mass: 319.20082507
SMILES and InChIs

SMILES:
n1c(nccc1C(=O)NC1CCN(C(=O)NCC)CC1)C(C)C
Canonical SMILES:
CCNC(=O)N1CCC(CC1)NC(=O)c1ccnc(n1)C(C)C
InChI:
InChI=1S/C16H25N5O2/c1-4-17-16(23)21-9-6-12(7-10-21)19-15(22)13-5-8-18-14(20-13)11(2)3/h5,8,11-12H,4,6-7,9-10H2,1-3H3,(H,17,23)(H,19,22)
InChIKey:
IXEXJQYFFPELBR-UHFFFAOYSA-N

Cite this record

CBID:450115 http://www.chembase.cn/molecule-450115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(ethylcarbamoyl)piperidin-4-yl]-2-(propan-2-yl)pyrimidine-4-carboxamide
IUPAC Traditional name
N-[1-(ethylcarbamoyl)piperidin-4-yl]-2-isopropylpyrimidine-4-carboxamide
Synonyms
N-{1-[(ethylamino)carbonyl]piperidin-4-yl}-2-isopropylpyrimidine-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.992115  H Acceptors
H Donor LogD (pH = 5.5) 0.8028348 
LogD (pH = 7.4) 0.80284566  Log P 0.80284595 
Molar Refractivity 88.1955 cm3 Polarizability 33.21281 Å3
Polar Surface Area 87.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.2  LOG S -2.55 
Polar Surface Area 87.22 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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