[2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde
Thuốc Gốc
Small Molecule
CTHH: C13H15N3O3
PTK: 261.2765
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
261.2765
Monoisotopic mass
261.111341361
InChI
InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m1/s1
InChI Key
InChIKey=MONOYMGQJZJGBR-LLVKDONJSA-N
IUPAC Name
2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
Traditional IUPAC Name
2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4H-imidazol-1-yl]acetaldehyde
SMILES
NCC1=N[C@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O
Độ hòa tan
7.58e-01 g/l
logP
-1.3
logS
-2.5
pKa (strongest acidic)
8.2
pKa (Strongest Basic)
7.34
PSA
92.83 Å2
Refractivity
70.84 m3·mol-1
Polarizability
26.45 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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