6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C21H16Cl2N4O2
PTK: 427.283
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
427.283
Monoisotopic mass
426.06503119
InChI
InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
InChI Key
InChIKey=ZIQFYVPVJZEOFS-UHFFFAOYSA-N
IUPAC Name
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
Traditional IUPAC Name
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILES
CN1C(=O)C(=CC2=CN=C(NC3=CC(CO)=CC=C3)N=C12)C1=C(Cl)C=CC=C1Cl
Độ hòa tan
1.35e-02 g/l
logP
4.36
logS
-4.5
pKa (strongest acidic)
13.12
pKa (Strongest Basic)
1.51
PSA
78.35 Å2
Refractivity
114.68 m3·mol-1
Polarizability
43.04 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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