2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
Thuốc Gốc
Small Molecule
CTHH: C23H25ClN6O3
PTK: 468.936
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
468.936
Monoisotopic mass
468.167666403
InChI
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChI Key
InChIKey=UYJNQQDJUOUFQJ-UHFFFAOYSA-N
IUPAC Name
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide
Traditional IUPAC Name
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide
SMILES
CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1
Độ hòa tan
2.11e-02 g/l
logP
4.91
logS
-4.3
pKa (strongest acidic)
12.79
pKa (Strongest Basic)
4.02
PSA
100.64 Å2
Refractivity
128.7 m3·mol-1
Polarizability
49.53 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
8
H Bond Donor Count
3
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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