9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine
Thuốc Gốc
Small Molecule
CTHH: C19H24ClN5O3
PTK: 405.879
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
405.879
Monoisotopic mass
405.156767366
InChI
InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
InChI Key
InChIKey=IVPCTHKPOPQMSX-UHFFFAOYSA-N
IUPAC Name
9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
Traditional IUPAC Name
9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]purin-6-amine
SMILES
CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2Cl)=NC2=C(N)N=CN=C12
Độ hòa tan
2.83e-02 g/l
logP
3.1
logS
-4.2
pKa (strongest acidic)
18.59
pKa (Strongest Basic)
5.06
PSA
97.31 Å2
Refractivity
108.73 m3·mol-1
Polarizability
42.5 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
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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