2-Hydroxy-5-[4-(2-Hydroxy-Ethyl)-Piperidin-1-Yl]-5-Phenyl-1h-Pyrimidine-4,6-Dione
Thuốc Gốc
Small Molecule
CTHH: C17H21N3O4
PTK: 331.3663
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
331.3663
Monoisotopic mass
331.153206175
InChI
InChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)
InChI Key
InChIKey=IPBPOBHSNJFRFT-UHFFFAOYSA-N
IUPAC Name
(5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
Traditional IUPAC Name
(5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1H-pyrimidine-4,6-dione
SMILES
OCCC1CCN(CC1)[C@@]1(C(=O)NC(O)=NC1=O)C1=CC=CC=C1
Độ hòa tan
5.18e-01 g/l
logP
0.91
logS
-2.8
pKa (strongest acidic)
6.6
pKa (Strongest Basic)
4.66
PSA
102.23 Å2
Refractivity
87.16 m3·mol-1
Polarizability
34.19 Å3
Rotatable Bond Count
4
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
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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