THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMID
Thuốc Gốc
Small Molecule
CTHH: C21H19N5O3S2
PTK: 453.537
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
453.537
Monoisotopic mass
453.092930879
InChI
InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
InChI Key
InChIKey=NVKDOURNRJCKJE-INIZCTEOSA-N
IUPAC Name
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
Traditional IUPAC Name
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
SMILES
[H][C@@]1(CCN(CC2=CC3=C(C=CN=C3N)C=C2)C1=O)NS(=O)(=O)C1=CC2=C(S1)C=CC=N2
Độ hòa tan
2.93e-02 g/l
logP
1.37
logS
-4.2
pKa (strongest acidic)
8.65
pKa (Strongest Basic)
7.08
PSA
118.28 Å2
Refractivity
117.35 m3·mol-1
Polarizability
46.94 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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