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N-[(2-aminopyrimidin-5-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide

ChemBase ID: 320197
Molecular Formular: C19H21N5O
Molecular Mass: 335.40294
Monoisotopic Mass: 335.17461032
SMILES and InChIs

SMILES:
c1(C(=O)N(Cc2cnc(nc2)N)C)c2c(nc(c1)C)ccc(c2)CC
Canonical SMILES:
CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1cnc(nc1)N)C
InChI:
InChI=1S/C19H21N5O/c1-4-13-5-6-17-15(8-13)16(7-12(2)23-17)18(25)24(3)11-14-9-21-19(20)22-10-14/h5-10H,4,11H2,1-3H3,(H2,20,21,22)
InChIKey:
URBCVZLWHPXABL-UHFFFAOYSA-N

Cite this record

CBID:320197 http://www.chembase.cn/molecule-320197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2-aminopyrimidin-5-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide
IUPAC Traditional name
N-[(2-aminopyrimidin-5-yl)methyl]-6-ethyl-N,2-dimethylquinoline-4-carboxamide
Synonyms
N-[(2-amino-5-pyrimidinyl)methyl]-6-ethyl-N,2-dimethyl-4-quinolinecarboxamide

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 16.58003  H Acceptors
H Donor LogD (pH = 5.5) 2.1617198 
LogD (pH = 7.4) 2.168983  Log P 2.169076 
Molar Refractivity 99.0081 cm3 Polarizability 37.77464 Å3
Polar Surface Area 85.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.32  LOG S -2.77 
Polar Surface Area 85.0 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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