4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine
Thuốc Gốc
Small Molecule
CTHH: C25H25N7
PTK: 423.5129
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
423.5129
Monoisotopic mass
423.217143835
InChI
InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
InChI Key
InChIKey=IRKPNOLLMNHSOU-UHFFFAOYSA-N
IUPAC Name
4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide
Traditional IUPAC Name
4-[({1-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,3-benzodiazol-2-yl}methyl)amino]benzenecarboximidamide
SMILES
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(CN1C(C)=NC3=C1C=CC=C3)=C2
Độ hòa tan
4.47e-02 g/l
logP
3.03
logS
-4
pKa (strongest acidic)
18.16
pKa (Strongest Basic)
12.52
PSA
97.54 Å2
Refractivity
138.53 m3·mol-1
Polarizability
48.71 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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