5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C17H15FN4O
PTK: 310.3256
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
310.3256
Monoisotopic mass
310.122989327
InChI
InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)
InChI Key
InChIKey=CQCXWWWNUFQYJS-UHFFFAOYSA-N
IUPAC Name
7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one
Traditional IUPAC Name
7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILES
NCCNC1=CC(C2=CC=CN2)=C2C(=O)NC3=CC=C(F)C1=C23
Độ hòa tan
9.20e-02 g/l
logP
1.25
logS
-3.5
pKa (strongest acidic)
10.44
pKa (Strongest Basic)
9.54
PSA
82.94 Å2
Refractivity
90.12 m3·mol-1
Polarizability
32.38 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
4
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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