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N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-1H-1,3-benzodiazole-5-carboxamide
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ChemBase ID:
340310
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Molecular Formular:
C20H26N6O
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Molecular Mass:
366.46004
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Monoisotopic Mass:
366.21680948
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SMILES and InChIs
SMILES:
n1c2c(n(c1)C)ccc(C(=O)NCCNc1nc(nc(c1)C)CCCC)c2
Canonical SMILES:
CCCCc1nc(NCCNC(=O)c2ccc3c(c2)ncn3C)cc(n1)C
InChI:
InChI=1S/C20H26N6O/c1-4-5-6-18-24-14(2)11-19(25-18)21-9-10-22-20(27)15-7-8-17-16(12-15)23-13-26(17)3/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,22,27)(H,21,24,25)
InChIKey:
XHFAEUSDCNSXCF-UHFFFAOYSA-N
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Cite this record
CBID:340310 http://www.chembase.cn/molecule-340310.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-1H-1,3-benzodiazole-5-carboxamide
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IUPAC Traditional name
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N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-1,3-benzodiazole-5-carboxamide
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Synonyms
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N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-1H-benzimidazole-5-carboxamide
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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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14.641844
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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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1.3150332
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LogD (pH = 7.4)
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2.6466627
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Log P
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2.7680817
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Molar Refractivity
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108.1457 cm3
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Polarizability
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40.915302 Å3
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Polar Surface Area
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84.73 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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2.75
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LOG S
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-4.22
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Polar Surface Area
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84.73 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent