THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL
Thuốc Gốc
Small Molecule
CTHH: C19H17N5O3S2
PTK: 427.5
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
427.5
Monoisotopic mass
427.077280815
InChI
InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1
InChI Key
InChIKey=PLXOQMHGHDZMSX-AWEZNQCLSA-N
IUPAC Name
N-[(3S)-2-oxo-1-{1H-pyrrolo[2,3-c]pyridin-2-ylmethyl}pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
Traditional IUPAC Name
N-[(3S)-2-oxo-1-{1H-pyrrolo[2,3-c]pyridin-2-ylmethyl}pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
SMILES
[H][C@@]1(CCN(CC2=CC3=C(N2)C=NC=C3)C1=O)NS(=O)(=O)C1=CC2=C(S1)C=CC=N2
Độ hòa tan
4.57e-02 g/l
logP
0.76
logS
-4
pKa (strongest acidic)
8.63
pKa (Strongest Basic)
5.5
PSA
108.05 Å2
Refractivity
106.85 m3·mol-1
Polarizability
43.92 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
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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