4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Pheno
Thuốc Gốc
Small Molecule
CTHH: C24H29ClN6OS
PTK: 485.045
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H29ClN6OS
Phân tử khối
485.045
Monoisotopic mass
484.181207977
InChI
InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
InChI Key
InChIKey=AIBKIFHSQQYXLG-UHFFFAOYSA-N
IUPAC Name
4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)amino]ethyl}phenol
Traditional IUPAC Name
4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)amino]ethyl}phenol
SMILES
OC1=CC=C(CCNC2=NC(SCCCC3=CC=C(Cl)C=C3)=NC(=N2)N2CCNCC2)C=C1
Độ hòa tan
4.71e-03 g/l
logP
6.04
logS
-5
pKa (strongest acidic)
10.26
pKa (Strongest Basic)
8.66
PSA
86.2 Å2
Refractivity
140.67 m3·mol-1
Polarizability
53.4 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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