9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine
Thuốc Gốc
Small Molecule
CTHH: C18H23N5O2
PTK: 341.4075
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
341.4075
Monoisotopic mass
341.185175005
InChI
InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
InChI Key
InChIKey=PPFZLLAIQRZNJE-UHFFFAOYSA-N
IUPAC Name
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-9H-purin-6-amine
Traditional IUPAC Name
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]purin-6-amine
SMILES
CCCCN1C(CC2=CC(OC)=CC=C2OC)=NC2=C(N)N=CN=C12
Độ hòa tan
6.18e-02 g/l
logP
2.66
logS
-3.7
pKa (strongest acidic)
18.59
pKa (Strongest Basic)
5.06
PSA
88.08 Å2
Refractivity
97.46 m3·mol-1
Polarizability
37.03 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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