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4-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
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ChemBase ID:
410140
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Molecular Formular:
C19H20N4O3
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Molecular Mass:
352.3871
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Monoisotopic Mass:
352.15354052
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC1Oc2c(c(nc(n2)C)C)C1
Canonical SMILES:
O=C1CN(CC2Oc3c(C2)c(C)nc(n3)C)C(=O)c2c(N1C)cccc2
InChI:
InChI=1S/C19H20N4O3/c1-11-15-8-13(26-18(15)21-12(2)20-11)9-23-10-17(24)22(3)16-7-5-4-6-14(16)19(23)25/h4-7,13H,8-10H2,1-3H3
InChIKey:
GTFFFSRLGMZHHQ-UHFFFAOYSA-N
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Cite this record
CBID:410140 http://www.chembase.cn/molecule-410140.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
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IUPAC Traditional name
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4-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-methyl-3H-1,4-benzodiazepine-2,5-dione
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Synonyms
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4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.1624558
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LogD (pH = 7.4)
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1.2080625
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Log P
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1.2086763
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Molar Refractivity
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96.0753 cm3
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Polarizability
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35.997208 Å3
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Polar Surface Area
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75.63 Å2
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Rotatable Bonds
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2
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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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0
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Log P
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0.24
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LOG S
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-3.28
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Polar Surface Area
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75.63 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent