Tìm theo
(2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
Thuốc Gốc
Small Molecule
CTHH: C21H24BrN5O2
PTK: 458.352
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H24BrN5O2
Phân tử khối
458.352
Monoisotopic mass
457.111337684
InChI
InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
InChI Key
InChIKey=MEIJADBULOETOV-KRWDZBQOSA-N
IUPAC Name
5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine
Traditional IUPAC Name
5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine
SMILES
[H][C@@](O)(COC1=CC=C(NC2=NC(NC3=CC=CC=C3)=C(Br)C=N2)C=C1)CN(C)C
Độ hòa tan
3.50e-02 g/l
logP
4.2
logS
-4.1
pKa (strongest acidic)
13.63
pKa (Strongest Basic)
8.7
PSA
82.54 Å2
Refractivity
118.02 m3·mol-1
Polarizability
46.3 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB07501
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=445958
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443972
ChemSpider
http://www.chemspider.com/Chemical-Structure.393438.html
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