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6-(2-aminoethyl)-2-[4-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
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ChemBase ID:
410359
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Molecular Formular:
C21H25N5O
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Molecular Mass:
363.4561
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Monoisotopic Mass:
363.20591045
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SMILES and InChIs
SMILES:
c1([nH]c(=O)cc(n1)CCN)c1ccc(CN(Cc2ncccc2C)C)cc1
Canonical SMILES:
NCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1ncccc1C)C
InChI:
InChI=1S/C21H25N5O/c1-15-4-3-11-23-19(15)14-26(2)13-16-5-7-17(8-6-16)21-24-18(9-10-22)12-20(27)25-21/h3-8,11-12H,9-10,13-14,22H2,1-2H3,(H,24,25,27)
InChIKey:
ZOZDNIHWDPGKER-UHFFFAOYSA-N
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Cite this record
CBID:410359 http://www.chembase.cn/molecule-410359.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(2-aminoethyl)-2-[4-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
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IUPAC Traditional name
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6-(2-aminoethyl)-2-[4-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
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Synonyms
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6-(2-aminoethyl)-2-[4-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.970444
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-3.2005482
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LogD (pH = 7.4)
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-0.8072492
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Log P
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0.63672745
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Molar Refractivity
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109.4233 cm3
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Polarizability
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41.37004 Å3
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Polar Surface Area
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83.61 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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0.65
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LOG S
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-1.11
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Polar Surface Area
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87.9 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent