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2-N-(2H9)butyl-6-chloro-4-N-cyclopropyl-1,3,5-triazine-2,4-diamine
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ChemBase ID:
163202
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Molecular Formular:
C10H16ClN5
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Molecular Mass:
241.72054
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Monoisotopic Mass:
241.10942322
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SMILES and InChIs
SMILES:
n1c(nc(nc1NCCCC)NC1CC1)Cl
Canonical SMILES:
CCCCNc1nc(Cl)nc(n1)NC1CC1
InChI:
InChI=1S/C10H16ClN5/c1-2-3-6-12-9-14-8(11)15-10(16-9)13-7-4-5-7/h7H,2-6H2,1H3,(H2,12,13,14,15,16)
InChIKey:
YFGASWJWPJLFPJ-UHFFFAOYSA-N
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Cite this record
CBID:163202 http://www.chembase.cn/molecule-163202.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-N-(2H9)butyl-6-chloro-4-N-cyclopropyl-1,3,5-triazine-2,4-diamine
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IUPAC Traditional name
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2-N-(2H9)butyl-6-chloro-4-N-cyclopropyl-1,3,5-triazine-2,4-diamine
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Synonyms
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2-(n-Butyl-d9-amino)-4-chloro-6-cyclopropylamino-1,3,5-triazine
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.271797
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.8547523
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LogD (pH = 7.4)
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2.8568473
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Log P
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2.8568742
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Molar Refractivity
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69.3846 cm3
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Polarizability
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24.139387 Å3
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Polar Surface Area
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62.73 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent