[(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-
Thuốc Gốc
Small Molecule
CTHH: C29H31N7O3
PTK: 525.6015
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H31N7O3
Phân tử khối
525.6015
Monoisotopic mass
525.248837893
InChI
InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
InChI Key
InChIKey=RNOYCNIZOAIUSV-LSWMGQQCSA-N
IUPAC Name
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate
Traditional IUPAC Name
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate
SMILES
CCOC(=O)CO\N=C(\C1=CC=CC=N1)C1(CC1)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1
Độ hòa tan
2.89e-02 g/l
logP
3.24
logS
-4.3
pKa (strongest acidic)
18.16
pKa (Strongest Basic)
12.52
PSA
140.5 Å2
Refractivity
159.45 m3·mol-1
Polarizability
58.66 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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