1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
Thuốc Gốc
Small Molecule
CTHH: C25H26FN5O3
PTK: 463.504
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
463.504
Monoisotopic mass
463.201967928
InChI
InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
InChI Key
InChIKey=JHSHXKJSPVHPCJ-UHFFFAOYSA-N
IUPAC Name
N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}methyl)phenyl]acetamide
Traditional IUPAC Name
N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl}methyl)phenyl]acetamide
SMILES
CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC2=CC=CC=C2F)C1=O
Độ hòa tan
2.77e-02 g/l
logP
3.62
logS
-4.2
pKa (strongest acidic)
7.86
pKa (Strongest Basic)
-0.69
PSA
98.4 Å2
Refractivity
127.66 m3·mol-1
Polarizability
48.18 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
2
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
PubChem Compound
PubChem Substance
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