N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-
Thuốc Gốc
Small Molecule
CTHH: C22H23Cl2N5O2S
PTK: 492.421
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H23Cl2N5O2S
Phân tử khối
492.421
Monoisotopic mass
491.094951109
InChI
InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1
InChI Key
InChIKey=SOBGXPPOYFFGTK-UGKGYDQZSA-N
IUPAC Name
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-{[2-(pyridin-2-yl)ethyl]amino}-1,2,3,6-tetrahydropyrazin-1-yl]acetamide
Traditional IUPAC Name
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2S,6R)-6-chloro-2-hydroxy-3-{[2-(pyridin-2-yl)ethyl]amino}-5,6-dihydro-2H-pyrazin-1-yl]acetamide
SMILES
[H][C@@]1(Cl)CN=C(NCCC2=NC=CC=C2)[C@]([H])(O)N1CC(=O)NCC1=CSC2=CC=C(Cl)C=C12
Độ hòa tan
5.89e-03 g/l
logP
2.73
logS
-4.9
pKa (strongest acidic)
12.18
pKa (Strongest Basic)
6.17
PSA
89.85 Å2
Refractivity
125.74 m3·mol-1
Polarizability
49.75 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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