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5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine dihydrochloride
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ChemBase ID:
66999
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Molecular Formular:
C7H12Cl2N4
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Molecular Mass:
223.10298
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Monoisotopic Mass:
222.04390176
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SMILES and InChIs
SMILES:
c1(nc2c(cn1)CNCC2)N.Cl.Cl
Canonical SMILES:
Nc1ncc2c(n1)CCNC2.Cl.Cl
InChI:
InChI=1S/C7H10N4.2ClH/c8-7-10-4-5-3-9-2-1-6(5)11-7;;/h4,9H,1-3H2,(H2,8,10,11);2*1H
InChIKey:
SJCNOFNINCKBFK-UHFFFAOYSA-N
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Cite this record
CBID:66999 http://www.chembase.cn/molecule-66999.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine dihydrochloride
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IUPAC Traditional name
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5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine dihydrochloride
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Synonyms
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2-Amino-5,6,7,8-tetrahydropyrido-[4,3-d]-pyrimidine dihydrochloride
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CAS Number
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MDL 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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16.714218
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-3.3364465
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LogD (pH = 7.4)
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-1.6938734
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Log P
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-0.4723437
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Molar Refractivity
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43.3485 cm3
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Polarizability
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15.921763 Å3
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Polar Surface Area
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63.83 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent