N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
Thuốc Gốc
Small Molecule
CTHH: C20H28N6O
PTK: 368.4759
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
368.4759
Monoisotopic mass
368.232459548
InChI
InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChI Key
InChIKey=YPYWONAECUVKHY-MRXNPFEDSA-N
IUPAC Name
(2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol
Traditional IUPAC Name
(2R)-2-({6-[benzyl(methyl)amino]-9-isopropylpurin-2-yl}amino)butan-1-ol
SMILES
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(=N1)N(C)CC1=CC=CC=C1
Độ hòa tan
2.40e-01 g/l
logP
3.53
logS
-3.2
pKa (strongest acidic)
14.33
pKa (Strongest Basic)
5.4
PSA
79.1 Å2
Refractivity
110.38 m3·mol-1
Polarizability
42.13 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
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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