2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BE
Thuốc Gốc
Small Molecule
CTHH: C20H23N7O2
PTK: 393.4423
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
393.4423
Monoisotopic mass
393.191323015
InChI
InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
InChI Key
InChIKey=XJNKUWDMCBZMTG-OAHLLOKOSA-N
IUPAC Name
2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}methyl)benzonitrile
Traditional IUPAC Name
2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl}methyl)benzonitrile
SMILES
[H][C@@]1(N)CCCN(C1)C1=NC2=C(N1CC1=CC=CC=C1C#N)C(=O)N(C)C(=O)N2C
Độ hòa tan
8.61e-01 g/l
logP
1.5
logS
-2.7
pKa (Strongest Basic)
9.86
PSA
111.49 Å2
Refractivity
109.23 m3·mol-1
Polarizability
41.4 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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