(1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE
Thuốc Gốc
Small Molecule
CTHH: C25H22N4O
PTK: 394.4684
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H22N4O
Phân tử khối
394.4684
Monoisotopic mass
394.179361346
InChI
InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1
InChI Key
InChIKey=BUCZDJYEOAQTHL-VXKWHMMOSA-N
IUPAC Name
6-{5-[(2S)-2-amino-3-[(3R)-3H-indol-3-yl]propoxy]pyridin-3-yl}isoquinoline
Traditional IUPAC Name
6-{5-[(2S)-2-amino-3-[(3R)-3H-indol-3-yl]propoxy]pyridin-3-yl}isoquinoline
SMILES
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(C=C1)C=NC=C2)C[C@@]1([H])C=NC2=C1C=CC=C2
Độ hòa tan
3.20e-04 g/l
logP
2.99
logS
-6.1
pKa (strongest acidic)
13.74
pKa (Strongest Basic)
9.53
PSA
73.39 Å2
Refractivity
119.38 m3·mol-1
Polarizability
44.08 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
5
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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