Tìm theo
8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One
Thuốc Gốc
Small Molecule
CTHH: C26H21N3O4
PTK: 439.4626
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H21N3O4
Phân tử khối
439.4626
Monoisotopic mass
439.153206175
InChI
InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m1/s1
InChI Key
InChIKey=ULLMMKZQNNBLRN-AREMUKBSSA-N
IUPAC Name
(2R)-8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one
Traditional IUPAC Name
(2R)-8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one
SMILES
OC1=CC=C(C[C@]2(O)N=C3N(C=C(N=C3CC3=CC=CC=C3)C3=CC=C(O)C=C3)C2=O)C=C1
Độ hòa tan
1.47e-02 g/l
logP
4.17
logS
-4.5
pKa (strongest acidic)
8.93
pKa (Strongest Basic)
1.1
PSA
105.72 Å2
Refractivity
124.16 m3·mol-1
Polarizability
46.23 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02194
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936320
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507421
ChemSpider
http://www.chemspider.com/Chemical-Structure.2727.html
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