3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C17H15N5O2
PTK: 321.3333
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
321.3333
Monoisotopic mass
321.122574749
InChI
InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)
InChI Key
InChIKey=ZUJWSOPIDUWELP-UHFFFAOYSA-N
IUPAC Name
3-[({2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl}methyl)amino]-2,3-dihydro-1,3-oxazol-2-one
Traditional IUPAC Name
3-[({2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl}methyl)amino]-1,3-oxazol-2-one
SMILES
CC1=CC(=NC(N)=N1)C#CC1=C(CNN2C=COC2=O)C=CC=C1
Độ hòa tan
2.41e-02 g/l
logP
2.22
logS
-4.1
pKa (strongest acidic)
16.61
pKa (Strongest Basic)
4.09
PSA
93.37 Å2
Refractivity
95.19 m3·mol-1
Polarizability
33.5 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
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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