Tìm theo
3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
Thuốc Gốc
Small Molecule
CTHH: C18H22N6O3S
PTK: 402.471
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H22N6O3S
Phân tử khối
402.471
Monoisotopic mass
402.14740929
InChI
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
InChI Key
InChIKey=BKDUVKJYBJDZQW-UHFFFAOYSA-N
IUPAC Name
3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide
Traditional IUPAC Name
3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide
SMILES
NS(=O)(=O)C1=CC=CC(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)=C1
Độ hòa tan
1.97e-02 g/l
logP
2.98
logS
-4.3
pKa (strongest acidic)
8.93
pKa (Strongest Basic)
2.38
PSA
135.88 Å2
Refractivity
104.7 m3·mol-1
Polarizability
42.03 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08248
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=447655
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444719
ChemSpider
http://www.chemspider.com/Chemical-Structure.394686.html
... loading
... loading