6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-D
Thuốc Gốc
Small Molecule
CTHH: C22H31Cl2N5OS
PTK: 484.485
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H31Cl2N5OS
Phân tử khối
484.485
Monoisotopic mass
483.162636743
InChI
InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20+,22-/m0/s1
InChI Key
InChIKey=YHTGPUXGIBWHPN-WEYGHZABSA-N
IUPAC Name
(2S,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2S)-piperidin-2-yl]ethyl}amino)-1,2,5,6-tetrahydropyrazin-2-ol
Traditional IUPAC Name
(2S,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2S)-piperidin-2-yl]ethyl}amino)-5,6-dihydro-2H-pyrazin-2-ol
SMILES
[H][C@@]1(CCNC2=NC[C@]([H])(Cl)N(CCNCC3=CSC4=CC=C(Cl)C=C34)[C@@]2([H])O)CCCCN1
Độ hòa tan
3.88e-03 g/l
logP
3.1
logS
-5.1
pKa (strongest acidic)
12.21
pKa (Strongest Basic)
10.51
PSA
71.92 Å2
Refractivity
128.43 m3·mol-1
Polarizability
52.39 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
2
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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