4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]
Thuốc Gốc
Small Molecule
CTHH: C28H29F3N6
PTK: 506.5653
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
506.5653
Monoisotopic mass
506.240579573
InChI
InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
InChI Key
InChIKey=QICPQLFMWYQJGX-SFHVURJKSA-N
IUPAC Name
4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
Traditional IUPAC Name
4-[3-methyl-2-(piperidin-4-yl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILES
C[C@H](NC1=NC=CC(=N1)C1=C(N=C(C2CCNCC2)N1C)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1
Độ hòa tan
4.38e-03 g/l
logP
5.54
logS
-5.1
pKa (strongest acidic)
14.11
pKa (Strongest Basic)
10.02
PSA
67.66 Å2
Refractivity
140 m3·mol-1
Polarizability
53.39 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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