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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

ChemBase ID: 360449
Molecular Formular: C19H25N5O2
Molecular Mass: 355.4341
Monoisotopic Mass: 355.20082507
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

Cite this record

CBID:360449 http://www.chembase.cn/molecule-360449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethanol
Synonyms
2-[4-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.8879175  H Acceptors
H Donor LogD (pH = 5.5) -2.2463522 
LogD (pH = 7.4) -1.0528468  Log P 1.0481071 
Molar Refractivity 111.3558 cm3 Polarizability 38.694168 Å3
Polar Surface Area 83.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.61  LOG S -0.26 
Polar Surface Area 83.4 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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