1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA
Thuốc Gốc
Small Molecule
CTHH: C17H22ClN5O3
PTK: 379.841
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H22ClN5O3
Phân tử khối
379.841
Monoisotopic mass
379.141117302
InChI
InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1
InChI Key
InChIKey=GIAYFZLMPSVQDV-NSHDSACASA-N
IUPAC Name
3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
Traditional IUPAC Name
3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea
SMILES
[H][C@](C)(CN(C)C)OC1=CN=CC(NC(=O)NC2=C(OC)C=CC(Cl)=C2)=N1
Độ hòa tan
1.66e-02 g/l
logP
2.4
logS
-4.4
pKa (strongest acidic)
10.31
pKa (Strongest Basic)
8.77
PSA
88.61 Å2
Refractivity
102.54 m3·mol-1
Polarizability
39.01 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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