3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Thuốc Gốc
Small Molecule
CTHH: C12H12N6OS
PTK: 288.328
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
288.328
Monoisotopic mass
288.079329726
InChI
InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
InChI Key
InChIKey=QSBQXAOOVSQABJ-UHFFFAOYSA-N
IUPAC Name
4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
Traditional IUPAC Name
4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES
O=C1N(CC2=NN=NN2)C=NC2=C1C1=C(CCCC1)S2
Độ hòa tan
1.22e-01 g/l
logP
1.53
logS
-3.4
pKa (strongest acidic)
4.1
pKa (Strongest Basic)
1.83
PSA
87.13 Å2
Refractivity
77.68 m3·mol-1
Polarizability
28.49 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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