(1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
Thuốc Gốc
Small Molecule
CTHH: C23H22N4O
PTK: 370.447
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
370.447
Monoisotopic mass
370.179361346
InChI
InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1
InChI Key
InChIKey=SGHXFHRRWFLILP-XJDXJNMNSA-N
IUPAC Name
3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
Traditional IUPAC Name
3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
SMILES
[H][C@@](N)(COC1=CN=CC(\C=C\C2=CC=NC=C2)=C1)CC1=CNC2=C1C=CC=C2
Độ hòa tan
7.53e-04 g/l
logP
3.09
logS
-5.7
pKa (strongest acidic)
17.11
pKa (Strongest Basic)
9.24
PSA
76.82 Å2
Refractivity
111.74 m3·mol-1
Polarizability
41.93 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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