(4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)MET
Thuốc Gốc
Small Molecule
CTHH: C18H21F2N5O4S
PTK: 441.452
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.452
Monoisotopic mass
441.128231285
InChI
InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
InChI Key
InChIKey=JRNJNYBQQYBCLE-UHFFFAOYSA-N
IUPAC Name
5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
Traditional IUPAC Name
5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILES
COC1=C(C(=O)C2=CN=C(NC3CCN(CC3)S(C)(=O)=O)N=C2N)C(F)=C(F)C=C1
Độ hòa tan
1.72e-01 g/l
logP
0.95
logS
-3.4
pKa (strongest acidic)
14.54
pKa (Strongest Basic)
6
PSA
127.51 Å2
Refractivity
108.67 m3·mol-1
Polarizability
42.03 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
8
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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