Tìm theo
4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methy
Thuốc Gốc
Small Molecule
CTHH: C19H25F3N6O2S
PTK: 458.501
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H25F3N6O2S
Phân tử khối
458.501
Monoisotopic mass
458.171179379
InChI
InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1
InChI Key
InChIKey=CAUFYHKGKDJMQG-HZPDHXFCSA-N
IUPAC Name
4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzene-1-sulfonamide
Traditional IUPAC Name
4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzenesulfonamide
SMILES
[H][C@]1(CCC[C@@]1([H])N(C)C)NC1=NC(NC2=CC=C(C=C2)S(=O)(=O)NC)=NC=C1C(F)(F)F
Độ hòa tan
2.62e-02 g/l
logP
2.77
logS
-4.2
pKa (strongest acidic)
10.66
pKa (Strongest Basic)
9.29
PSA
99.25 Å2
Refractivity
114.19 m3·mol-1
Polarizability
43.94 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08341
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=25920890
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444812
ChemSpider
http://www.chemspider.com/Chemical-Structure.23332536.html
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