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2-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethan-1-ol
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ChemBase ID:
360449
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Molecular Formular:
C19H25N5O2
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Molecular Mass:
355.4341
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Monoisotopic Mass:
355.20082507
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SMILES and InChIs
SMILES:
c1(nc(nc2c1CCNCC2)c1cnccc1)N1CC(OCC1)CCO
Canonical SMILES:
OCCC1OCCN(C1)c1nc(nc2c1CCNCC2)c1cccnc1
InChI:
InChI=1S/C19H25N5O2/c25-10-5-15-13-24(9-11-26-15)19-16-3-7-20-8-4-17(16)22-18(23-19)14-2-1-6-21-12-14/h1-2,6,12,15,20,25H,3-5,7-11,13H2
InChIKey:
CVUVNSVVJANLNH-UHFFFAOYSA-N
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Cite this record
CBID:360449 http://www.chembase.cn/molecule-360449.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethan-1-ol
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IUPAC Traditional name
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2-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethanol
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Synonyms
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2-[4-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]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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15.8879175
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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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LogD (pH = 5.5)
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-2.2463522
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LogD (pH = 7.4)
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-1.0528468
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Log P
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1.0481071
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Molar Refractivity
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111.3558 cm3
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Polarizability
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38.694168 Å3
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Polar Surface Area
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83.4 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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2
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Log P
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-0.61
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LOG S
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-0.26
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Polar Surface Area
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83.4 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