1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE
Thuốc Gốc
Small Molecule
CTHH: C21H22N2O5
PTK: 382.4098
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
382.4098
Monoisotopic mass
382.152871824
InChI
InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)
InChI Key
InChIKey=CSXNPJKDZKLDET-UHFFFAOYSA-N
IUPAC Name
5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional IUPAC Name
5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione
SMILES
OCCOCN1C=C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)C(=O)NC1=O
Độ hòa tan
6.09e-03 g/l
logP
2.28
logS
-4.8
pKa (strongest acidic)
9.95
pKa (Strongest Basic)
-2.7
PSA
88.1 Å2
Refractivity
103.14 m3·mol-1
Polarizability
40.11 Å3
Rotatable Bond Count
9
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
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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