1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C21H25N5O2
PTK: 379.4555
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
379.4555
Monoisotopic mass
379.200825069
InChI
InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
InChI Key
InChIKey=QZGJNFBMYYEFGM-UHFFFAOYSA-N
IUPAC Name
N-benzyl-1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Traditional IUPAC Name
N-benzyl-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILES
CCN1N=CC2=C1N=CC(C(=O)NCC1=CC=CC=C1)=C2NC1CCOCC1
Độ hòa tan
4.73e-02 g/l
logP
1.81
logS
-3.9
pKa (strongest acidic)
14.78
pKa (Strongest Basic)
5.16
PSA
81.07 Å2
Refractivity
121.09 m3·mol-1
Polarizability
41.51 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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