N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]
Thuốc Gốc
Small Molecule
CTHH: C20H26N6O2S
PTK: 414.524
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
414.524
Monoisotopic mass
414.183794796
InChI
InChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
InChI Key
InChIKey=RMEVNJZCKDVVND-UHFFFAOYSA-N
IUPAC Name
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]ethyl}acetamide
Traditional IUPAC Name
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl]ethyl}acetamide
SMILES
CCC1=NC(N)=NC(N)=C1C1=CC=C2SC(C)(C)C(=O)N(CCNC(C)=O)C2=C1
Độ hòa tan
5.88e-02 g/l
logP
1.29
logS
-3.9
pKa (strongest acidic)
15.24
pKa (Strongest Basic)
7.77
PSA
127.23 Å2
Refractivity
117.66 m3·mol-1
Polarizability
44.38 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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