ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE
Thuốc Gốc
Small Molecule
CTHH: C20H22ClN3O3S
PTK: 419.925
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
419.925
Monoisotopic mass
419.107039982
InChI
InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
InChI Key
InChIKey=AUHWQSZMVMMRLM-UHFFFAOYSA-N
IUPAC Name
N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
Traditional IUPAC Name
N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
SMILES
ClC1=CC=C(COCCNCCNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C=C1
Độ hòa tan
3.72e-03 g/l
logP
2.36
logS
-5
pKa (strongest acidic)
10.05
pKa (Strongest Basic)
8.42
PSA
80.32 Å2
Refractivity
110.59 m3·mol-1
Polarizability
44.08 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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