Tìm theo
{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol
Thuốc Gốc
Small Molecule
CTHH: C22H22N4O3S
PTK: 422.5
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
422.5
Monoisotopic mass
422.14126128
InChI
InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
InChI Key
InChIKey=ZJESXGUODSBHSK-UHFFFAOYSA-N
IUPAC Name
(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
Traditional IUPAC Name
(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
SMILES
CCOC1=C(OCC)C=C2C(NC3=CC=CC(=C3)C3=CSC(CO)=N3)=NC=NC2=C1
Độ hòa tan
3.12e-03 g/l
logP
3.86
logS
-5.1
pKa (strongest acidic)
13.63
pKa (Strongest Basic)
4.61
PSA
89.39 Å2
Refractivity
116.14 m3·mol-1
Polarizability
46.55 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
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