Tìm theo
N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Meth
Thuốc Gốc
Small Molecule
CTHH: C25H34N8O4S
PTK: 542.654
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H34N8O4S
Phân tử khối
542.654
Monoisotopic mass
542.242372306
InChI
InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)
InChI Key
InChIKey=VDYCDKRATGWFDA-UHFFFAOYSA-N
IUPAC Name
4-N-[3-(dimethylamino)propyl]-2-C-4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2--5-(propan-2-yl)-1,3-thiazole-2,4-diamido
Traditional IUPAC Name
4-N-[3-(dimethylamino)propyl]-2-C-4-(4-formamido-1-methylpyrrole-2-amido)-1-methylpyrrole-2--5-isopropyl-1,3-thiazole-2,4-diamido
SMILES
CC(C)C1=C(N=C(NC(=O)C2=CC(NC(=O)C3=CC(NC=O)=CN3C)=CN2C)S1)C(=O)NCCCN(C)C
Độ hòa tan
8.60e-02 g/l
logP
1.71
logS
-3.8
pKa (strongest acidic)
10.12
pKa (Strongest Basic)
9.23
PSA
142.39 Å2
Refractivity
151.78 m3·mol-1
Polarizability
60.42 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02295
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448379
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505307
ChemSpider
http://www.chemspider.com/Chemical-Structure.395198.html
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