(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHEN
Thuốc Gốc
Small Molecule
CTHH: C22H23F4N5O2
PTK: 465.4439
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
465.4439
Monoisotopic mass
465.178787825
InChI
InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
InChI Key
InChIKey=OSCWQKTUILTARV-MRXNPFEDSA-N
IUPAC Name
4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
Traditional IUPAC Name
4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILES
[H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C
Độ hòa tan
2.55e-02 g/l
logP
4.37
logS
-4.3
pKa (strongest acidic)
13.22
pKa (Strongest Basic)
8.7
PSA
82.54 Å2
Refractivity
116.96 m3·mol-1
Polarizability
45.07 Å3
Rotatable Bond Count
10
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
PubChem Compound
PubChem Substance
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