2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}
Thuốc Gốc
Small Molecule
CTHH: C23H29N7O2
PTK: 435.5221
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
435.5221
Monoisotopic mass
435.238273207
InChI
InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
InChI Key
InChIKey=PVTKDXZNSUHUMO-UHFFFAOYSA-N
IUPAC Name
2-hydroxy-1-{4-[4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}ethan-1-one
Traditional IUPAC Name
2-hydroxy-1-[4-(4-{[4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}phenyl)piperazin-1-yl]ethanone
SMILES
CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)N2CCN(CC2)C(=O)CO)=NC=C1
Độ hòa tan
4.01e-01 g/l
logP
1.49
logS
-3
pKa (strongest acidic)
13.58
pKa (Strongest Basic)
6.26
PSA
99.41 Å2
Refractivity
123.71 m3·mol-1
Polarizability
47.99 Å3
Rotatable Bond Count
6
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
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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