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3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
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ChemBase ID:
450197
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Molecular Formular:
C18H21N5O4
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Molecular Mass:
371.39044
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Monoisotopic Mass:
371.15935418
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SMILES and InChIs
SMILES:
N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCc1nc(nc(c1)O)C)C)C
Canonical SMILES:
O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCCc1cc(O)nc(n1)C
InChI:
InChI=1S/C18H21N5O4/c1-10-17(25)23(3)14-5-4-12(8-15(14)27-10)22-18(26)19-7-6-13-9-16(24)21-11(2)20-13/h4-5,8-10H,6-7H2,1-3H3,(H2,19,22,26)(H,20,21,24)
InChIKey:
AVDNSFQWYJQQNU-UHFFFAOYSA-N
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Cite this record
CBID:450197 http://www.chembase.cn/molecule-450197.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
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IUPAC Traditional name
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3-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
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Synonyms
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N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
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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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11.987615
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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1.4877484
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LogD (pH = 7.4)
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1.4877503
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Log P
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1.4877615
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Molar Refractivity
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99.2442 cm3
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Polarizability
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36.948742 Å3
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Polar Surface Area
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116.68 Å2
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Rotatable Bonds
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4
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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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3
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Log P
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0.1
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LOG S
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-3.3
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Polar Surface Area
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116.68 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent