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N-ethyl-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide

ChemBase ID: 470773
Molecular Formular: C16H25N5O
Molecular Mass: 303.4026
Monoisotopic Mass: 303.20591045
SMILES and InChIs

SMILES:
c1(N2CC(C(=O)NCC)CC2)c2c(nc(n1)C)CCNCC2
Canonical SMILES:
CCNC(=O)C1CCN(C1)c1nc(C)nc2c1CCNCC2
InChI:
InChI=1S/C16H25N5O/c1-3-18-16(22)12-6-9-21(10-12)15-13-4-7-17-8-5-14(13)19-11(2)20-15/h12,17H,3-10H2,1-2H3,(H,18,22)
InChIKey:
GQTGJKXTQALIMX-UHFFFAOYSA-N

Cite this record

CBID:470773 http://www.chembase.cn/molecule-470773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-ethyl-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide
IUPAC Traditional name
N-ethyl-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide
Synonyms
N-ethyl-1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 34014499 external link Add to cart
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 15.525017  H Acceptors
H Donor LogD (pH = 5.5) -2.4939218 
LogD (pH = 7.4) -1.2591778  Log P 0.86646515 
Molar Refractivity 87.918 cm3 Polarizability 32.824 Å3
Polar Surface Area 70.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.6  LOG S -1.92 
Polar Surface Area 70.15 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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