6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
Thuốc Gốc
Small Molecule
CTHH: C16H26N2O3S
PTK: 326.454
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
326.454
Monoisotopic mass
326.166413398
InChI
InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
InChI Key
InChIKey=JKXLRLDPSLZEDD-UHFFFAOYSA-N
IUPAC Name
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional IUPAC Name
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-isopropyl-3H-pyrimidine-2,4-dione
SMILES
CCOCN1C(=O)NC(=O)C(C(C)C)=C1SC1CCCCC1
Độ hòa tan
1.37e-01 g/l
logP
3.54
logS
-3.4
pKa (strongest acidic)
9.88
pKa (Strongest Basic)
-4
PSA
58.64 Å2
Refractivity
98.14 m3·mol-1
Polarizability
35.71 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
1
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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