(2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
Thuốc Gốc
Small Molecule
CTHH: C21H23F2N5O2
PTK: 415.4364
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
415.4364
Monoisotopic mass
415.181981415
InChI
InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1
InChI Key
InChIKey=ZVSBKYYVBCKDBO-HNNXBMFYSA-N
IUPAC Name
4-N-(2,6-difluorophenyl)-6-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine
Traditional IUPAC Name
4-N-(2,6-difluorophenyl)-6-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine
SMILES
[H][C@@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC=C3F)=C2)C=C1)CN(C)C
Độ hòa tan
3.61e-02 g/l
logP
3.63
logS
-4.1
pKa (strongest acidic)
11.33
pKa (Strongest Basic)
8.7
PSA
82.54 Å2
Refractivity
111.2 m3·mol-1
Polarizability
42.79 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
PubChem Compound
PubChem Substance
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