5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C22H20N4O2
PTK: 372.4198
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H20N4O2
Phân tử khối
372.4198
Monoisotopic mass
372.158625904
InChI
InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)
InChI Key
InChIKey=GYQRHHQPEMOLKH-UHFFFAOYSA-N
IUPAC Name
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
Traditional IUPAC Name
5-[5-(2-methoxyphenyl)-7H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylpyridine-3-carboxamide
SMILES
COC1=CC=CC=C1C1=CNC2=C1C=C(C=N2)C1=CC(=CN=C1)C(=O)N(C)C
Độ hòa tan
8.41e-03 g/l
logP
2.44
logS
-4.7
pKa (strongest acidic)
14.58
pKa (Strongest Basic)
3.84
PSA
71.11 Å2
Refractivity
108.39 m3·mol-1
Polarizability
40.15 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
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