8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine
Thuốc Gốc
Small Molecule
CTHH: C17H18FN5O2
PTK: 343.3555
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
343.3555
Monoisotopic mass
343.14445305
InChI
InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
InChI Key
InChIKey=ARWHTQLGMWHTAZ-UHFFFAOYSA-N
IUPAC Name
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine
Traditional IUPAC Name
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoropurin-6-amine
SMILES
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=C(F)N=C12
Độ hòa tan
1.62e-01 g/l
logP
3.22
logS
-3.3
pKa (strongest acidic)
17.68
pKa (Strongest Basic)
1.03
PSA
88.08 Å2
Refractivity
91.16 m3·mol-1
Polarizability
35.18 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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