3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]
Thuốc Gốc
Small Molecule
CTHH: C42H45N8
PTK: 661.8603
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
661.8603
Monoisotopic mass
661.37671848
InChI
InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1
InChI Key
InChIKey=NAARZDJZGYBXKL-UHFFFAOYSA-O
IUPAC Name
3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-4-yl)hexyl]phenanthridin-5-ium
Traditional IUPAC Name
3,8-diamino-6-phenyl-5-(6-{1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl}hexyl)phenanthridin-5-ium
SMILES
NC1=CC2=C(C=C1)C1=CC=C(N)C=C1C(C1=CC=CC=C1)=[N+]2CCCCCCC1=CN(CCNC2=C3CCCCC3=NC3=C2C=CC=C3)N=N1
Độ hòa tan
2.97e-04 g/l
logP
3.2
logS
-6.4
pKa (Strongest Basic)
8.89
PSA
111.55 Å2
Refractivity
217.12 m3·mol-1
Polarizability
77.75 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
2
Number of Rings
8
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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