6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,
Thuốc Gốc
Small Molecule
CTHH: C22H23FN6O5
PTK: 470.4536
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
470.4536
Monoisotopic mass
470.171396081
InChI
InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
InChI Key
InChIKey=NHHQJBCNYHBUSI-UHFFFAOYSA-N
IUPAC Name
6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
Traditional IUPAC Name
6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILES
COC1=CC(NC2=NC=C(F)C(NC3=CC=C4OC(C)(C)C(=O)NC4=N3)=N2)=CC(OC)=C1OC
Độ hòa tan
2.91e-02 g/l
logP
3.63
logS
-4.2
pKa (strongest acidic)
10.57
pKa (Strongest Basic)
3.56
PSA
128.75 Å2
Refractivity
122 m3·mol-1
Polarizability
45.73 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
10
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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