Tìm theo
4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenze
Thuốc Gốc
Small Molecule
CTHH: C23H33N7O2S
PTK: 471.619
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H33N7O2S
Phân tử khối
471.619
Monoisotopic mass
471.241644025
InChI
InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
InChI Key
InChIKey=MDIWBYRNTPTYQI-QAQDUYKDSA-N
IUPAC Name
N,N-dimethyl-4-{[3-(propan-2-yl)-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide
Traditional IUPAC Name
4-[(3-isopropyl-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILES
CC(C)C1=C2N=C(N[C@H]3CC[C@H](N)CC3)C=C(NC3=CC=C(C=C3)S(=O)(=O)N(C)C)N2N=C1
Độ hòa tan
9.34e-03 g/l
logP
2.85
logS
-4.7
pKa (strongest acidic)
17.55
pKa (Strongest Basic)
10.45
PSA
117.65 Å2
Refractivity
142.5 m3·mol-1
Polarizability
53.04 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01888
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5287990
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505465
ChemSpider
http://www.chemspider.com/Chemical-Structure.4450239.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=11428
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