5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfona
Thuốc Gốc
Small Molecule
CTHH: C15H19N5O4S2
PTK: 397.472
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
397.472
Monoisotopic mass
397.087845501
InChI
InChI=1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)
InChI Key
InChIKey=FENWRHVHBZQJGW-UHFFFAOYSA-N
IUPAC Name
5-ethoxy-4-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}thiophene-2-sulfonamide
Traditional IUPAC Name
5-ethoxy-4-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}thiophene-2-sulfonamide
SMILES
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)SC(=C1)S(N)(=O)=O
Độ hòa tan
3.31e-01 g/l
logP
1.17
logS
-3.1
pKa (strongest acidic)
8.83
pKa (Strongest Basic)
-1.6
PSA
128.67 Å2
Refractivity
109.46 m3·mol-1
Polarizability
40.14 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
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
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