4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE
Thuốc Gốc
Small Molecule
CTHH: C22H21N5O2S
PTK: 419.499
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
419.499
Monoisotopic mass
419.141595631
InChI
InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
InChI Key
InChIKey=MEUAVGJWGDPTLF-UHFFFAOYSA-N
IUPAC Name
4-[(5-benzenesulfonamido-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzene-1-carboximidamide
Traditional IUPAC Name
4-[(5-benzenesulfonamido-1-methyl-1,3-benzodiazol-2-yl)methyl]benzenecarboximidamide
SMILES
CN1C(CC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(NS(=O)(=O)C1=CC=CC=C1)=C2
Độ hòa tan
3.72e-02 g/l
logP
2.58
logS
-4
pKa (strongest acidic)
7.69
pKa (Strongest Basic)
11.51
PSA
113.86 Å2
Refractivity
127.53 m3·mol-1
Polarizability
45.13 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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