N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C21H18F3N5O
PTK: 413.3957
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
413.3957
Monoisotopic mass
413.146344838
InChI
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChI Key
InChIKey=RDTDWGQDFJPTPD-UHFFFAOYSA-N
IUPAC Name
N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide
Traditional IUPAC Name
N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide
SMILES
FC(F)(F)C1=CC=CC(NC2=NC(NC3=CC(NC(=O)C4CC4)=CC=C3)=NC=C2)=C1
Độ hòa tan
7.11e-03 g/l
logP
5.1
logS
-4.8
pKa (strongest acidic)
13.09
pKa (Strongest Basic)
5.16
PSA
78.94 Å2
Refractivity
108.19 m3·mol-1
Polarizability
40.09 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
3
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
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading