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N-butyl-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
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ChemBase ID:
360022
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Molecular Formular:
C15H20N4OS
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Molecular Mass:
304.4105
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Monoisotopic Mass:
304.13578228
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SMILES and InChIs
SMILES:
c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCCCC
Canonical SMILES:
CCCCNC(=O)c1sc2c(c1C)c(NCC=C)ncn2
InChI:
InChI=1S/C15H20N4OS/c1-4-6-8-17-14(20)12-10(3)11-13(16-7-5-2)18-9-19-15(11)21-12/h5,9H,2,4,6-8H2,1,3H3,(H,17,20)(H,16,18,19)
InChIKey:
JWFFQIOAKLBDGB-UHFFFAOYSA-N
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Cite this record
CBID:360022 http://www.chembase.cn/molecule-360022.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-butyl-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
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IUPAC Traditional name
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N-butyl-5-methyl-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
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Synonyms
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4-(allylamino)-N-butyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
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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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14.629645
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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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3.1343274
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LogD (pH = 7.4)
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3.1357656
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Log P
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3.135784
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Molar Refractivity
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88.359 cm3
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Polarizability
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32.456905 Å3
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Polar Surface Area
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66.91 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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3.63
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LOG S
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-4.74
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Polar Surface Area
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66.91 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