6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE
Thuốc Gốc
Small Molecule
CTHH: C19H28N8
PTK: 368.4792
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
368.4792
Monoisotopic mass
368.243692936
InChI
InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
InChI Key
InChIKey=OGODDSLNRULSMM-UHFFFAOYSA-N
IUPAC Name
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
Traditional IUPAC Name
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile
SMILES
CN1CCN(CCN2C=NC3=C(NC4CCCCC4)N=C(N=C23)C#N)CC1
Độ hòa tan
4.94e-01 g/l
logP
2.19
logS
-2.9
pKa (strongest acidic)
16.53
pKa (Strongest Basic)
8.33
PSA
85.9 Å2
Refractivity
107.46 m3·mol-1
Polarizability
41.42 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
1
Physiological Charge
1
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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