3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL
Thuốc Gốc
Small Molecule
CTHH: C23H26ClN5O3
PTK: 455.937
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
455.937
Monoisotopic mass
455.17241743
InChI
InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
InChI Key
InChIKey=ZWYFTKPEHRQCCW-HNNXBMFYSA-N
IUPAC Name
3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
Traditional IUPAC Name
3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
SMILES
[H][C@@](C)(NC1=NC=CC(=N1)N(C(=O)NC1=CC=CC=C1Cl)C1=CC=C(OC)C=C1)C(C)(C)O
Độ hòa tan
1.84e-02 g/l
logP
4.33
logS
-4.4
pKa (strongest acidic)
10.61
pKa (Strongest Basic)
2.54
PSA
99.61 Å2
Refractivity
127.1 m3·mol-1
Polarizability
46.38 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
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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