8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE
Thuốc Gốc
Small Molecule
CTHH: C18H21BrN6O2S
PTK: 465.367
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
465.367
Monoisotopic mass
464.063007283
InChI
InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChI Key
InChIKey=MWGWLDJLENCVRQ-UHFFFAOYSA-N
IUPAC Name
8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine
Traditional IUPAC Name
8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine
SMILES
CC(C)NCCCN1C(SC2=C(Br)C=C3OCOC3=C2)=NC2=C1N=CN=C2N
Độ hòa tan
4.43e-02 g/l
logP
3.43
logS
-4
pKa (strongest acidic)
18.4
pKa (Strongest Basic)
10.55
PSA
100.11 Å2
Refractivity
113.8 m3·mol-1
Polarizability
44.11 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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