9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE
Thuốc Gốc
Small Molecule
CTHH: C23H24N8O
PTK: 428.4897
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
428.4897
Monoisotopic mass
428.20730743
InChI
InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
InChI Key
InChIKey=JJNKDTWKWYLERH-UHFFFAOYSA-N
IUPAC Name
9-cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile
Traditional IUPAC Name
9-cyclopentyl-6-({2-[3-(imidazol-1-yl)propoxy]phenyl}amino)purine-2-carbonitrile
SMILES
N#CC1=NC2=C(N=CN2C2CCCC2)C(NC2=CC=CC=C2OCCCN2C=CN=C2)=N1
Độ hòa tan
2.08e-01 g/l
logP
3.4
logS
-3.3
pKa (strongest acidic)
12.69
pKa (Strongest Basic)
6.79
PSA
106.47 Å2
Refractivity
120.35 m3·mol-1
Polarizability
46.83 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
5
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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