2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
Thuốc Gốc
Small Molecule
CTHH: C21H22N6O
PTK: 374.439
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
374.439
Monoisotopic mass
374.185509356
InChI
InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)
InChI Key
InChIKey=INAGORZAOFUKOZ-UHFFFAOYSA-N
IUPAC Name
2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
Traditional IUPAC Name
2-amino-5-[5-(2-ethylpyrazol-3-yl)-7H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILES
CCN1N=CC=C1C1=CNC2=NC=C(C=C12)C1=CC(C(=O)N(C)C)=C(N)C=C1
Độ hòa tan
3.81e-02 g/l
logP
2.34
logS
-4
pKa (strongest acidic)
14.71
pKa (Strongest Basic)
3.8
PSA
92.83 Å2
Refractivity
122.31 m3·mol-1
Polarizability
40.76 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
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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