8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine
Thuốc Gốc
Small Molecule
CTHH: C20H22ClN5O3
PTK: 415.873
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
415.873
Monoisotopic mass
415.141117302
InChI
InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
InChI Key
InChIKey=WUJFGZAAFADPSF-UHFFFAOYSA-N
IUPAC Name
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine
Traditional IUPAC Name
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)purin-6-amine
SMILES
COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=CN=C3N2CCCC#C)=C1
Độ hòa tan
2.41e-02 g/l
logP
2.74
logS
-4.2
pKa (strongest acidic)
18.59
pKa (Strongest Basic)
5.06
PSA
97.31 Å2
Refractivity
111.79 m3·mol-1
Polarizability
42.98 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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