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2-amino-4-[(3,3-dimethylbutyl)amino]quinazoline-6-carboxylic acid
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ChemBase ID:
470588
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Molecular Formular:
C15H20N4O2
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Molecular Mass:
288.3449
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Monoisotopic Mass:
288.1586259
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SMILES and InChIs
SMILES:
n1c(c2c(nc1N)ccc(c2)C(=O)O)NCCC(C)(C)C
Canonical SMILES:
OC(=O)c1ccc2c(c1)c(NCCC(C)(C)C)nc(n2)N
InChI:
InChI=1S/C15H20N4O2/c1-15(2,3)6-7-17-12-10-8-9(13(20)21)4-5-11(10)18-14(16)19-12/h4-5,8H,6-7H2,1-3H3,(H,20,21)(H3,16,17,18,19)
InChIKey:
SUPIIWQURFOPOJ-UHFFFAOYSA-N
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Cite this record
CBID:470588 http://www.chembase.cn/molecule-470588.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-4-[(3,3-dimethylbutyl)amino]quinazoline-6-carboxylic acid
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IUPAC Traditional name
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2-amino-4-[(3,3-dimethylbutyl)amino]quinazoline-6-carboxylic acid
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Synonyms
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2-amino-4-[(3,3-dimethylbutyl)amino]quinazoline-6-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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3.1000197
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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0.8489298
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LogD (pH = 7.4)
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0.35750195
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Log P
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0.85980135
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Molar Refractivity
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84.1077 cm3
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Polarizability
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31.690773 Å3
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Polar Surface Area
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101.13 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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4.36
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LOG S
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-5.03
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Polar Surface Area
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101.13 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent