N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C21H22N4O2
PTK: 362.425
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
362.425
Monoisotopic mass
362.174275968
InChI
InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
InChI Key
InChIKey=XZRYCTLOGNCQDG-UHFFFAOYSA-N
IUPAC Name
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}-1H-indole-5-carboxamide
Traditional IUPAC Name
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}indole-5-carboxamide
SMILES
CN1C=C(C2=CC3=CC=CN=C3N2)C2=CC(=CC=C12)C(=O)NC(C)(C)CO
Độ hòa tan
2.03e-02 g/l
logP
2.19
logS
-4.2
pKa (strongest acidic)
13.91
pKa (Strongest Basic)
4.38
PSA
82.94 Å2
Refractivity
105.26 m3·mol-1
Polarizability
39.47 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
3
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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