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2-{[7-(1-benzofuran-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
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ChemBase ID:
320415
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Molecular Formular:
C20H24N4O2
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Molecular Mass:
352.43016
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Monoisotopic Mass:
352.18992603
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SMILES and InChIs
SMILES:
c12c(nc(nc1CCN(Cc1oc3c(c1)cccc3)CC2)C)NCCO
Canonical SMILES:
OCCNc1nc(C)nc2c1CCN(CC2)Cc1cc2c(o1)cccc2
InChI:
InChI=1S/C20H24N4O2/c1-14-22-18-7-10-24(9-6-17(18)20(23-14)21-8-11-25)13-16-12-15-4-2-3-5-19(15)26-16/h2-5,12,25H,6-11,13H2,1H3,(H,21,22,23)
InChIKey:
KLZBJKBUCATOGQ-UHFFFAOYSA-N
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Cite this record
CBID:320415 http://www.chembase.cn/molecule-320415.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[7-(1-benzofuran-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
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IUPAC Traditional name
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2-{[7-(1-benzofuran-2-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
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Synonyms
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2-{[7-(1-benzofuran-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
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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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15.585761
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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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-0.9319214
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LogD (pH = 7.4)
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0.8825718
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Log P
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2.236259
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Molar Refractivity
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103.507 cm3
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Polarizability
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39.5597 Å3
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Polar Surface Area
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74.42 Å2
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Rotatable Bonds
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5
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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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2
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Log P
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2.41
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LOG S
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-2.82
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Polar Surface Area
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74.42 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