PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)
Thuốc Gốc
Small Molecule
CTHH: C22H20F2N4O2
PTK: 410.4166
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
410.4166
Monoisotopic mass
410.155432314
InChI
InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChI Key
InChIKey=PYFRREJCFXFNRR-UHFFFAOYSA-N
IUPAC Name
4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
Traditional IUPAC Name
4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILES
CC1=C(F)C=CC(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC(C)=C(F)C=C2)=C1
Độ hòa tan
3.01e-03 g/l
logP
3.73
logS
-5.1
pKa (strongest acidic)
13.14
pKa (Strongest Basic)
-2.8
PSA
83.98 Å2
Refractivity
109.67 m3·mol-1
Polarizability
42.01 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
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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