[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-
Thuốc Gốc
Small Molecule
CTHH: C34H36N5O2
PTK: 546.6819
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
546.6819
Monoisotopic mass
546.286900421
InChI
InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
InChI Key
InChIKey=UFKJQTGPBFWMGT-UHFFFAOYSA-O
IUPAC Name
4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium
Traditional IUPAC Name
4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium
SMILES
C[N+](C)(C)C1=CC=C(CNC(=O)C2=CC3=C(C=CC(OCC4=CC=CC=C4)=C3)N2CC2=CC=CC(=C2)C(N)=N)C=C1
Độ hòa tan
2.00e-04 g/l
logP
1.29
logS
-6.5
pKa (strongest acidic)
14.73
pKa (Strongest Basic)
11.49
PSA
93.13 Å2
Refractivity
187.49 m3·mol-1
Polarizability
63.14 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
2
Number of Rings
5
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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