1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE
Thuốc Gốc
Small Molecule
CTHH: C21H22N2O6
PTK: 398.4092
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
398.4092
Monoisotopic mass
398.147786446
InChI
InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
InChI Key
InChIKey=CAWXCABXSPTFRN-UHFFFAOYSA-N
IUPAC Name
5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional IUPAC Name
5-{[3-(benzyloxy)phenyl]methyl}-6-hydroxy-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione
SMILES
OCCOCN1C(=O)NC(=O)C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)=C1O
Độ hòa tan
1.22e-02 g/l
logP
2.42
logS
-4.5
pKa (strongest acidic)
6.64
pKa (Strongest Basic)
-2.7
PSA
108.33 Å2
Refractivity
114.42 m3·mol-1
Polarizability
40.95 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
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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