(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
Thuốc Gốc
Small Molecule
CTHH: C21H20BrN3O2
PTK: 426.306
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
426.306
Monoisotopic mass
425.073889546
InChI
InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-
InChI Key
InChIKey=JFEKAVPMVOLVTH-UNOMPAQXSA-N
IUPAC Name
(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
Traditional IUPAC Name
(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)-2H-isoquinoline-1,3-dione
SMILES
BrC1=CC=C2C(=O)NC(=O)\C(=C/NC3=CC=C(CN4CCCC4)C=C3)C2=C1
Độ hòa tan
4.82e-03 g/l
logP
1.94
logS
-5
pKa (strongest acidic)
8.32
pKa (Strongest Basic)
9.5
PSA
61.44 Å2
Refractivity
111.42 m3·mol-1
Polarizability
40.8 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
1
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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