2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
Thuốc Gốc
Small Molecule
CTHH: C23H31N7
PTK: 405.5391
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
405.5391
Monoisotopic mass
405.264094027
InChI
InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-
InChI Key
InChIKey=JTVILUUAQWQWBK-IYARVYRRSA-N
IUPAC Name
6-N-benzyl-9-cyclopentyl-2-N-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine
Traditional IUPAC Name
6-N-benzyl-9-cyclopentyl-2-N-[(1r,4r)-4-aminocyclohexyl]purine-2,6-diamine
SMILES
[H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C3CCCC3)C2=N1
Độ hòa tan
3.37e-02 g/l
logP
3.53
logS
-4.1
pKa (strongest acidic)
15.39
pKa (Strongest Basic)
10.45
PSA
93.68 Å2
Refractivity
122.5 m3·mol-1
Polarizability
47.4 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
1
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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