7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE
Thuốc Gốc
Small Molecule
CTHH: C18H23N6O2
PTK: 355.4142
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
355.4142
Monoisotopic mass
355.18824901
InChI
InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
InChI Key
InChIKey=QFSMMXJBEBXTJP-UHFFFAOYSA-O
IUPAC Name
4-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium
Traditional IUPAC Name
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)piperazin-1-ium
SMILES
CN1C2=C(N(CC3=CC=CC=C3)C(=N2)N2CC[NH2+]CC2)C(=O)N(C)C1=O
Độ hòa tan
1.06e+00 g/l
logP
1.44
logS
-2.6
pKa (Strongest Basic)
8.79
PSA
78.29 Å2
Refractivity
110.52 m3·mol-1
Polarizability
38.19 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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