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2-N-(butan-2-yl)-6-chloro-1,3,5-triazine-2,4-diamine
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ChemBase ID:
158480
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Molecular Formular:
C7H12ClN5
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Molecular Mass:
201.65668
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Monoisotopic Mass:
201.07812309
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SMILES and InChIs
SMILES:
CCC(C)Nc1nc(nc(n1)Cl)N
Canonical SMILES:
CCC(Nc1nc(N)nc(n1)Cl)C
InChI:
InChI=1S/C7H12ClN5/c1-3-4(2)10-7-12-5(8)11-6(9)13-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13)
InChIKey:
VMYDDULRGBGGBN-UHFFFAOYSA-N
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Cite this record
CBID:158480 http://www.chembase.cn/molecule-158480.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-N-(butan-2-yl)-6-chloro-1,3,5-triazine-2,4-diamine
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IUPAC Traditional name
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Synonyms
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Desethylsebutylazine
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Sebuthylazin-desethyl
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去乙基另丁津
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另丁津-去乙基
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CAS Number
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MDL Number
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Beilstein 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.488593
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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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2.0583937
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LogD (pH = 7.4)
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2.0615714
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Log P
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2.061612
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Molar Refractivity
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56.4978 cm3
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Polarizability
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19.368275 Å3
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Polar Surface Area
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76.72 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
36511
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Legal Information PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH |
PATENTS
PATENTS
PubChem Patent
Google Patent