N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESU
Thuốc Gốc
Small Molecule
CTHH: C20H26N6O3S
PTK: 430.524
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
430.524
Monoisotopic mass
430.178709418
InChI
InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
InChI Key
InChIKey=LDXLQEXLXZCYSR-UHFFFAOYSA-N
IUPAC Name
N-(2-methoxyethyl)-4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide
Traditional IUPAC Name
4-{[4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}-N-(2-methoxyethyl)benzenesulfonamide
SMILES
COCCNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C(C)C)C=C1
Độ hòa tan
1.37e-01 g/l
logP
1.91
logS
-3.5
pKa (strongest acidic)
10.61
pKa (Strongest Basic)
6.25
PSA
111.03 Å2
Refractivity
115.35 m3·mol-1
Polarizability
46.66 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
2
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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