(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
Thuốc Gốc
Small Molecule
CTHH: C13H14FN5O
PTK: 275.2816
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
275.2816
Monoisotopic mass
275.1182383
InChI
InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
InChI Key
InChIKey=LCBAQTCTQXHTJG-ZETCQYMHSA-N
IUPAC Name
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
Traditional IUPAC Name
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
SMILES
[H][C@]1(CCF)CNC(=O)C2=C1NC(=C2)C1=NC(N)=NC=C1
Độ hòa tan
4.44e-01 g/l
logP
0.12
logS
-2.8
pKa (strongest acidic)
10.76
pKa (Strongest Basic)
4.16
PSA
96.69 Å2
Refractivity
73.3 m3·mol-1
Polarizability
27.43 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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