-
N-[2-(dimethylamino)ethyl]-7-(5-methylthiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
-
ChemBase ID:
470043
-
Molecular Formular:
C18H25N5OS
-
Molecular Mass:
359.489
-
Monoisotopic Mass:
359.17798145
-
SMILES and InChIs
SMILES:
c1(C(=O)N2CCc3c(ncnc3CC2)NCCN(C)C)sc(cc1)C
Canonical SMILES:
CN(CCNc1ncnc2c1CCN(CC2)C(=O)c1ccc(s1)C)C
InChI:
InChI=1S/C18H25N5OS/c1-13-4-5-16(25-13)18(24)23-9-6-14-15(7-10-23)20-12-21-17(14)19-8-11-22(2)3/h4-5,12H,6-11H2,1-3H3,(H,19,20,21)
InChIKey:
WCPRZZIQOFLWJU-UHFFFAOYSA-N
-
Cite this record
CBID:470043 http://www.chembase.cn/molecule-470043.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[2-(dimethylamino)ethyl]-7-(5-methylthiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
|
|
|
IUPAC Traditional name
|
N-[2-(dimethylamino)ethyl]-7-(5-methylthiophene-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
|
|
|
Synonyms
|
N,N-dimethyl-N'-{7-[(5-methyl-2-thienyl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}ethane-1,2-diamine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
19.209034
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-1.0217742
|
LogD (pH = 7.4)
|
0.7212375
|
Log P
|
2.0751965
|
Molar Refractivity
|
104.1661 cm3
|
Polarizability
|
38.07106 Å3
|
Polar Surface Area
|
61.36 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
1.77
|
LOG S
|
-3.33
|
Polar Surface Area
|
61.36 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent