3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL
Thuốc Gốc
Small Molecule
CTHH: C23H32N6O4S
PTK: 488.603
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
488.603
Monoisotopic mass
488.220574232
InChI
InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
InChI Key
InChIKey=AMFGILNPFBVREA-UHFFFAOYSA-N
IUPAC Name
3-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene)sulfonyl]ethyl}amino)propan-1-ol
Traditional IUPAC Name
3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol
SMILES
OCCCNCCS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1
Độ hòa tan
3.05e-02 g/l
logP
2.03
logS
-4.2
pKa (strongest acidic)
9.01
pKa (Strongest Basic)
8.04
PSA
142.12 Å2
Refractivity
129.93 m3·mol-1
Polarizability
52.97 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
9
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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