4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZ
Thuốc Gốc
Small Molecule
CTHH: C15H14N4O6
PTK: 346.2949
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
346.2949
Monoisotopic mass
346.0913342
InChI
InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
InChI Key
InChIKey=XHDKIDMFBWLHAX-GONBZBRSSA-N
IUPAC Name
4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
Traditional IUPAC Name
4-[(1E,7E)-8-(2,6-dioxo-1,3-dihydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
SMILES
OC(=O)C1=CC=C(\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2)C=C1
Độ hòa tan
1.05e-01 g/l
logP
0.18
logS
-3.5
pKa (strongest acidic)
3.98
pKa (Strongest Basic)
2.93
PSA
138.68 Å2
Refractivity
86.89 m3·mol-1
Polarizability
34.38 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
8
H Bond Donor Count
3
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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