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methyl 3-(furan-2-amido)-1-methyl-5-[(oxan-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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ChemBase ID:
320371
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Molecular Formular:
C20H22N4O5
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Molecular Mass:
398.41248
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Monoisotopic Mass:
398.15901982
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SMILES and InChIs
SMILES:
c1(c(c2c(n1C)ncc(c2)NC1CCOCC1)NC(=O)c1occc1)C(=O)OC
Canonical SMILES:
COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC1CCOCC1
InChI:
InChI=1S/C20H22N4O5/c1-24-17(20(26)27-2)16(23-19(25)15-4-3-7-29-15)14-10-13(11-21-18(14)24)22-12-5-8-28-9-6-12/h3-4,7,10-12,22H,5-6,8-9H2,1-2H3,(H,23,25)
InChIKey:
GDFWTBZJUBFFQV-UHFFFAOYSA-N
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Cite this record
CBID:320371 http://www.chembase.cn/molecule-320371.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 3-(furan-2-amido)-1-methyl-5-[(oxan-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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IUPAC Traditional name
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methyl 3-(furan-2-amido)-1-methyl-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
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Synonyms
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methyl 3-(2-furoylamino)-1-methyl-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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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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11.5683155
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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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1.5946944
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LogD (pH = 7.4)
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1.6048862
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Log P
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1.6050472
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Molar Refractivity
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108.3334 cm3
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Polarizability
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40.023575 Å3
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Polar Surface Area
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107.62 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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2
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Log P
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1.88
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LOG S
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-4.95
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Polar Surface Area
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107.62 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent