2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE
Thuốc Gốc
Small Molecule
CTHH: C16H19ClN6O
PTK: 346.815
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
346.815
Monoisotopic mass
346.130886967
InChI
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChI Key
InChIKey=XZEFMZCNXDQXOZ-UHFFFAOYSA-N
IUPAC Name
2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(propan-2-yl)-6,9-dihydro-3H-purin-2-yl]amino}ethan-1-ol
Traditional IUPAC Name
2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-isopropyl-3H-purin-2-yl]amino}ethanol
SMILES
CC(C)N1C=NC2=C1NC(NCCO)=N\C2=N/C1=CC=CC(Cl)=C1
Độ hòa tan
3.07e-01 g/l
logP
2.14
logS
-3
pKa (strongest acidic)
10.32
pKa (Strongest Basic)
6.11
PSA
86.83 Å2
Refractivity
96.47 m3·mol-1
Polarizability
36.98 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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