1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
Thuốc Gốc
Small Molecule
CTHH: C14H16N2O4S
PTK: 308.353
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
308.353
Monoisotopic mass
308.0830777
InChI
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
InChI Key
InChIKey=HDMHBHNRWDNNCD-UHFFFAOYSA-N
IUPAC Name
1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional IUPAC Name
1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-3H-pyrimidine-2,4-dione
SMILES
CC1=C(SC2=CC=CC=C2)N(COCCO)C(=O)NC1=O
Độ hòa tan
4.87e-01 g/l
logP
1.55
logS
-2.8
pKa (strongest acidic)
9.89
pKa (Strongest Basic)
-2.7
PSA
78.87 Å2
Refractivity
89.35 m3·mol-1
Polarizability
30.59 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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