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1-[4-(azepan-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]cyclopropane-1-carboxamide

ChemBase ID: 398960
Molecular Formular: C19H27N5O2
Molecular Mass: 357.44998
Monoisotopic Mass: 357.21647513
SMILES and InChIs

SMILES:
C1(C(=O)N2CCc3c(N4CCCCCC4)ncnc3CC2)(CC1)C(=O)N
Canonical SMILES:
NC(=O)C1(CC1)C(=O)N1CCc2c(CC1)ncnc2N1CCCCCC1
InChI:
InChI=1S/C19H27N5O2/c20-17(25)19(7-8-19)18(26)24-11-5-14-15(6-12-24)21-13-22-16(14)23-9-3-1-2-4-10-23/h13H,1-12H2,(H2,20,25)
InChIKey:
HFIHBCMNXYZAGR-UHFFFAOYSA-N

Cite this record

CBID:398960 http://www.chembase.cn/molecule-398960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(azepan-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]cyclopropane-1-carboxamide
IUPAC Traditional name
1-[4-(azepan-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]cyclopropane-1-carboxamide
Synonyms
1-[(4-azepan-1-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]cyclopropanecarboxamide

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 15.256587  H Acceptors
H Donor LogD (pH = 5.5) 1.2492502 
LogD (pH = 7.4) 1.2937971  Log P 1.2943964 
Molar Refractivity 99.9477 cm3 Polarizability 37.552464 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.23  LOG S -3.31 
Polar Surface Area 92.42 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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