N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
Thuốc Gốc
Small Molecule
CTHH: C24H18F3N5O
PTK: 449.4278
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
449.4278
Monoisotopic mass
449.146344838
InChI
InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
InChI Key
InChIKey=NESXBRNDMQUVNG-UHFFFAOYSA-N
IUPAC Name
N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide
Traditional IUPAC Name
N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide
SMILES
CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1NC1=NC=CC=C1C1=CC=NC=N1
Độ hòa tan
1.88e-03 g/l
logP
5.38
logS
-5.4
pKa (strongest acidic)
12.52
pKa (Strongest Basic)
4.67
PSA
79.8 Å2
Refractivity
120.68 m3·mol-1
Polarizability
43.95 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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