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N-ethyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidin-2-amine

ChemBase ID: 350054
Molecular Formular: C19H27N7O
Molecular Mass: 369.46398
Monoisotopic Mass: 369.22770852
SMILES and InChIs

SMILES:
n12c(nnc1CCCCC2)C1CCN(C(=O)c2cnc(nc2)NCC)CC1
Canonical SMILES:
CCNc1ncc(cn1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
InChI:
InChI=1S/C19H27N7O/c1-2-20-19-21-12-15(13-22-19)18(27)25-10-7-14(8-11-25)17-24-23-16-6-4-3-5-9-26(16)17/h12-14H,2-11H2,1H3,(H,20,21,22)
InChIKey:
TWCYFIPPQHLLMI-UHFFFAOYSA-N

Cite this record

CBID:350054 http://www.chembase.cn/molecule-350054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-ethyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidin-2-amine
IUPAC Traditional name
N-ethyl-5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidin-2-amine
Synonyms
N-ethyl-5-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 15270289 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 15.3221245  H Acceptors
H Donor LogD (pH = 5.5) 0.63223594 
LogD (pH = 7.4) 0.6328189  Log P 0.6328263 
Molar Refractivity 107.3251 cm3 Polarizability 38.55903 Å3
Polar Surface Area 88.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.11  LOG S -3.11 
Polar Surface Area 88.83 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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