4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE
Thuốc Gốc
Small Molecule
CTHH: C28H29N7O
PTK: 479.5762
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H29N7O
Phân tử khối
479.5762
Monoisotopic mass
479.243358585
InChI
InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)
InChI Key
InChIKey=JHMBUEWQJDGKGS-UHFFFAOYSA-N
IUPAC Name
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
Traditional IUPAC Name
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
SMILES
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)CC1
Độ hòa tan
2.09e-02 g/l
logP
3.86
logS
-4.4
pKa (strongest acidic)
12.27
pKa (Strongest Basic)
8.27
PSA
86.28 Å2
Refractivity
143.89 m3·mol-1
Polarizability
53.64 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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