4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILI
Thuốc Gốc
Small Molecule
CTHH: C22H24BrFN4O2
PTK: 475.354
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
475.354
Monoisotopic mass
474.106666884
InChI
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
InChI Key
InChIKey=UHTHHESEBZOYNR-UHFFFAOYSA-N
IUPAC Name
(4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1,4-dihydroquinazolin-4-imine
Traditional IUPAC Name
(4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1H-quinazolin-4-imine
SMILES
COC1=CC2=C(NC=N\C2=N/C2=CC=C(Br)C=C2F)C=C1OCC1CCN(C)CC1
Độ hòa tan
2.61e-03 g/l
logP
3.79
logS
-5.3
pKa (strongest acidic)
10.81
pKa (Strongest Basic)
9.14
PSA
58.45 Å2
Refractivity
122.45 m3·mol-1
Polarizability
46.83 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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