Tìm theo
8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine
Thuốc Gốc
Small Molecule
CTHH: C20H21ClFN5O3
PTK: 433.864
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H21ClFN5O3
Phân tử khối
433.864
Monoisotopic mass
433.131695475
InChI
InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
InChI Key
InChIKey=KCIOVTSUEXGUFJ-UHFFFAOYSA-N
IUPAC Name
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine
Traditional IUPAC Name
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)purin-6-amine
SMILES
COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C1
Độ hòa tan
2.00e-02 g/l
logP
3.36
logS
-4.3
pKa (strongest acidic)
17.67
pKa (Strongest Basic)
0.99
PSA
97.31 Å2
Refractivity
112.65 m3·mol-1
Polarizability
43.11 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02550
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448972
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505988
ChemSpider
http://www.chemspider.com/Chemical-Structure.395620.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=15381
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