5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE
Thuốc Gốc
Small Molecule
CTHH: C19H19F2N5
PTK: 355.3845
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
355.3845
Monoisotopic mass
355.160852043
InChI
InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
InChI Key
InChIKey=SRRWXMSVQYQCRX-UHFFFAOYSA-N
IUPAC Name
5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
Traditional IUPAC Name
5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
SMILES
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(NCC2=CC(F)=CC(F)=C2)C=C1
Độ hòa tan
7.40e-03 g/l
logP
3.63
logS
-4.7
pKa (strongest acidic)
17.36
pKa (Strongest Basic)
7.79
PSA
89.85 Å2
Refractivity
101.98 m3·mol-1
Polarizability
36.59 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
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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