2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE
Thuốc Gốc
Small Molecule
CTHH: C18H16FN3O
PTK: 309.3375
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
309.3375
Monoisotopic mass
309.127740354
InChI
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChI Key
InChIKey=VNDWQCSOSCCWIP-UHFFFAOYSA-N
IUPAC Name
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-11-one
Traditional IUPAC Name
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-11-one
SMILES
CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1
Độ hòa tan
7.47e-03 g/l
logP
3.67
logS
-4.6
pKa (strongest acidic)
10.28
pKa (Strongest Basic)
3.91
PSA
57.78 Å2
Refractivity
87.16 m3·mol-1
Polarizability
32.83 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
2
H Bond Donor Count
2
Physiological Charge
0
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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