[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE
Thuốc Gốc
Small Molecule
CTHH: C19H18N2O2S
PTK: 338.423
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
338.423
Monoisotopic mass
338.10889852
InChI
InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
InChI Key
InChIKey=JGBBILLMZPWNFU-QGZVFWFLSA-N
IUPAC Name
(4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione
Traditional IUPAC Name
(4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2-thione
SMILES
[H][C@@]1(NC(=S)N(C)C(C)=C1C(=O)C1=CC=CC=C1)C1=CC(O)=CC=C1
Độ hòa tan
1.49e-02 g/l
logP
3.07
logS
-4.4
pKa (strongest acidic)
9.39
pKa (Strongest Basic)
-3
PSA
52.57 Å2
Refractivity
100.6 m3·mol-1
Polarizability
35.55 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
2
H Bond Donor Count
2
Physiological Charge
0
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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