1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
Thuốc Gốc
Small Molecule
CTHH: C19H20N6O3S2
PTK: 444.531
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
444.531
Monoisotopic mass
444.103829916
InChI
InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)
InChI Key
InChIKey=NJPVZSIGDRLLTD-UHFFFAOYSA-N
IUPAC Name
1-{3-[4-(pyridin-2-yl)piperazine-1-sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
Traditional IUPAC Name
1-{3-[4-(pyridin-2-yl)piperazine-1-sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea
SMILES
O=C(NC1=NC=CS1)NC1=CC(=CC=C1)S(=O)(=O)N1CCN(CC1)C1=CC=CC=N1
Độ hòa tan
1.70e-01 g/l
logP
2.63
logS
-3.4
pKa (strongest acidic)
10.1
pKa (Strongest Basic)
6.42
PSA
107.53 Å2
Refractivity
117.39 m3·mol-1
Polarizability
45.7 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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