4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C26H20N2O4
PTK: 424.448
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
424.448
Monoisotopic mass
424.142307138
InChI
InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
InChI Key
InChIKey=FLTYDFYSVZBKOB-UHFFFAOYSA-N
IUPAC Name
4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]methyl}benzoic acid
Traditional IUPAC Name
4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)quinazolin-3-yl]methyl}benzoic acid
SMILES
CN1C(=O)N(CC2=CC=C(C=C2)C(O)=O)C(=O)C2=C1C=CC(=C2)C#CCC1=CC=CC=C1
Độ hòa tan
4.13e-03 g/l
logP
4.78
logS
-5
pKa (strongest acidic)
4.07
pKa (Strongest Basic)
-7.4
PSA
77.92 Å2
Refractivity
119.03 m3·mol-1
Polarizability
45.72 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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