N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C24H25FN4O2
PTK: 420.4793
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
420.4793
Monoisotopic mass
420.196154269
InChI
InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-
InChI Key
InChIKey=ACGBFWCBVIXTPZ-OQIWPSSASA-N
IUPAC Name
(1r,4r)-N-(4-{2-[(4-fluorophenyl)amino]pyridin-4-yl}pyridin-2-yl)-4-methoxycyclohexane-1-carboxamide
Traditional IUPAC Name
(1r,4r)-N-(4-{2-[(4-fluorophenyl)amino]pyridin-4-yl}pyridin-2-yl)-4-methoxycyclohexane-1-carboxamide
SMILES
[H][C@@]1(CC[C@@]([H])(CC1)C(=O)NC1=CC(=CC=N1)C1=CC(NC2=CC=C(F)C=C2)=NC=C1)OC
Độ hòa tan
3.34e-03 g/l
logP
4.56
logS
-5.1
pKa (strongest acidic)
12
pKa (Strongest Basic)
5.21
PSA
76.14 Å2
Refractivity
118.7 m3·mol-1
Polarizability
46.01 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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