3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one
Thuốc Gốc
Small Molecule
CTHH: C21H15F3N4O
PTK: 396.3652
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
396.3652
Monoisotopic mass
396.119795737
InChI
InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)
InChI Key
InChIKey=HXUZQEYFKAZBPX-UHFFFAOYSA-N
IUPAC Name
3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridin-2-one
Traditional IUPAC Name
3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
SMILES
CC1=C(C2=CC3=C(C=C2)N=C(N)N=C3)C(=O)N(C=C1)C1=CC(=CC=C1)C(F)(F)F
Độ hòa tan
5.84e-03 g/l
logP
3.99
logS
-4.8
pKa (strongest acidic)
16.46
pKa (Strongest Basic)
3.93
PSA
72.11 Å2
Refractivity
104.82 m3·mol-1
Polarizability
38.35 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
1
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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