HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)
Thuốc Gốc
Small Molecule
CTHH: C19H15N7O2
PTK: 373.3681
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
373.3681
Monoisotopic mass
373.128722759
InChI
InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19+
InChI Key
InChIKey=PLQVWKCQWFFUFJ-FCDQGJHFSA-N
IUPAC Name
(2E)-N-(3-nitrophenyl)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,5-dihydropyrimidin-2-imine
Traditional IUPAC Name
(2E)-N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H-pyrimidin-2-imine
SMILES
[O-][N+](=O)C1=CC=CC(=C1)\N=C1/N=CCC(=N1)C1=CC=CC(CN2C=NC=N2)=C1
Độ hòa tan
6.19e-02 g/l
logP
2.76
logS
-3.8
pKa (strongest acidic)
13.51
pKa (Strongest Basic)
2.25
PSA
113.61 Å2
Refractivity
118.1 m3·mol-1
Polarizability
38.15 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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