2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
Thuốc Gốc
Small Molecule
CTHH: C22H28F2N6O2
PTK: 446.4935
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
446.4935
Monoisotopic mass
446.22418058
InChI
InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
InChI Key
InChIKey=UGZWPZWADDDTRN-UHFFFAOYSA-N
IUPAC Name
2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]-9H-purin-6-amine
Traditional IUPAC Name
2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]purin-6-amine
SMILES
CCCCOC1=NC(NCCN2CCOCC2)=C2N=CN(CC3=C(F)C=CC=C3F)C2=N1
Độ hòa tan
6.16e-02 g/l
logP
3.65
logS
-3.9
pKa (strongest acidic)
16.53
pKa (Strongest Basic)
6.39
PSA
77.33 Å2
Refractivity
119.41 m3·mol-1
Polarizability
47.26 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
7
H Bond Donor Count
1
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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