(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METH
Thuốc Gốc
Small Molecule
CTHH: C21H16BrN5O2
PTK: 450.288
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
450.288
Monoisotopic mass
449.048737428
InChI
InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)
InChI Key
InChIKey=LSIZSSASMKSUIU-UHFFFAOYSA-N
IUPAC Name
4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
Traditional IUPAC Name
4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
SMILES
CC1=CC(=CC(C)=C1OC1=C(Br)C(CO)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
Độ hòa tan
2.32e-02 g/l
logP
5.09
logS
-4.3
pKa (strongest acidic)
12.15
pKa (Strongest Basic)
1.72
PSA
114.85 Å2
Refractivity
113.15 m3·mol-1
Polarizability
42.25 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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