9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine
Thuốc Gốc
Small Molecule
CTHH: C19H25N5O3
PTK: 371.4335
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
371.4335
Monoisotopic mass
371.195739691
InChI
InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
InChI Key
InChIKey=TUOSCZDRWRYPRS-UHFFFAOYSA-N
IUPAC Name
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
Traditional IUPAC Name
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine
SMILES
CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2)=NC2=C(N)N=CN=C12
Độ hòa tan
5.44e-02 g/l
logP
2.5
logS
-3.8
pKa (strongest acidic)
18.6
pKa (Strongest Basic)
5.07
PSA
97.31 Å2
Refractivity
103.92 m3·mol-1
Polarizability
40.29 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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