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N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
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ChemBase ID:
350038
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Molecular Formular:
C17H20N6O2S
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Molecular Mass:
372.4447
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Monoisotopic Mass:
372.13684491
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SMILES and InChIs
SMILES:
c1(nc(sc1)C)c1nc(c(C(=O)NCCCn2c(ncc2)CC)cn1)O
Canonical SMILES:
CCc1nccn1CCCNC(=O)c1cnc(nc1O)c1csc(n1)C
InChI:
InChI=1S/C17H20N6O2S/c1-3-14-18-6-8-23(14)7-4-5-19-16(24)12-9-20-15(22-17(12)25)13-10-26-11(2)21-13/h6,8-10H,3-5,7H2,1-2H3,(H,19,24)(H,20,22,25)
InChIKey:
UJSYQUJHTQJKBE-UHFFFAOYSA-N
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Cite this record
CBID:350038 http://www.chembase.cn/molecule-350038.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
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IUPAC Traditional name
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N-[3-(2-ethylimidazol-1-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
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Synonyms
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N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-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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10.5989065
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.3128406
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LogD (pH = 7.4)
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2.1860282
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Log P
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2.391955
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Molar Refractivity
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109.5535 cm3
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Polarizability
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37.414394 Å3
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Polar Surface Area
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105.82 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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6
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H Donor
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2
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Log P
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0.89
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LOG S
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-2.67
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Polar Surface Area
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105.82 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