(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
Thuốc Gốc
Small Molecule
CTHH: C24H29N7O
PTK: 431.5334
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
431.5334
Monoisotopic mass
431.243358585
InChI
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
InChI Key
InChIKey=HOCBJBNQIQQQGT-LJQANCHMSA-N
IUPAC Name
(2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol
Traditional IUPAC Name
(2R)-2-{[9-isopropyl-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)purin-2-yl]amino}butan-1-ol
SMILES
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1
Độ hòa tan
1.77e-02 g/l
logP
3.71
logS
-4.4
pKa (strongest acidic)
14.34
pKa (Strongest Basic)
5.58
PSA
100.78 Å2
Refractivity
128.75 m3·mol-1
Polarizability
49.6 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
7
H Bond Donor Count
3
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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