Tìm theo
[4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine
Thuốc Gốc
Small Molecule
CTHH: C14H12N6O2S
PTK: 328.349
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H12N6O2S
Phân tử khối
328.349
Monoisotopic mass
328.074244348
InChI
InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
InChI Key
InChIKey=DYTKVFHLKPDNRW-UHFFFAOYSA-N
IUPAC Name
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
Traditional IUPAC Name
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
SMILES
CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1
Độ hòa tan
1.59e-02 g/l
logP
2.78
logS
-4.3
pKa (strongest acidic)
12.01
pKa (Strongest Basic)
4.07
PSA
122.54 Å2
Refractivity
87 m3·mol-1
Polarizability
32.05 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02833
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=447961
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507897
ChemSpider
http://www.chemspider.com/Chemical-Structure.394906.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=8061
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