9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine
Thuốc Gốc
Small Molecule
CTHH: C18H22FN5O2
PTK: 359.398
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
359.398
Monoisotopic mass
359.175753178
InChI
InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
InChI Key
InChIKey=PASRTKOWXJDFFV-UHFFFAOYSA-N
IUPAC Name
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine
Traditional IUPAC Name
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoropurin-6-amine
SMILES
CCCCN1C(CC2=C(OC)C=CC(OC)=C2)=NC2=C(N)N=C(F)N=C12
Độ hòa tan
3.83e-02 g/l
logP
3.28
logS
-4
pKa (strongest acidic)
17.67
pKa (Strongest Basic)
0.97
PSA
88.08 Å2
Refractivity
98.32 m3·mol-1
Polarizability
37.19 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
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
PubChem Compound
PubChem Substance
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