2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C21H15ClN6O2S
PTK: 450.901
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
450.901
Monoisotopic mass
450.066572151
InChI
InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChI Key
InChIKey=UMMYTDJYDSTEMB-UHFFFAOYSA-N
IUPAC Name
5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
Traditional IUPAC Name
5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4-one
SMILES
COC1=CC=CC=C1N1C(=O)C2=C(Cl)C=CC=C2N=C1CSC1=C2N=CNC2=NC=N1
Độ hòa tan
6.41e-03 g/l
logP
3.42
logS
-4.8
pKa (strongest acidic)
9.91
pKa (Strongest Basic)
3.88
PSA
96.36 Å2
Refractivity
121.58 m3·mol-1
Polarizability
44.03 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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