4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine
Thuốc Gốc
Small Molecule
CTHH: C16H13F3N4S
PTK: 350.361
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
350.361
Monoisotopic mass
350.081301741
InChI
InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)
InChI Key
InChIKey=MEZFDQUDLQCVNX-UHFFFAOYSA-N
IUPAC Name
4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
Traditional IUPAC Name
4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILES
CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1
Độ hòa tan
2.24e-03 g/l
logP
3.99
logS
-5.2
pKa (strongest acidic)
13.07
pKa (Strongest Basic)
2.69
PSA
50.7 Å2
Refractivity
85.92 m3·mol-1
Polarizability
32.83 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
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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