2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BU
Thuốc Gốc
Small Molecule
CTHH: C20H23N5O4
PTK: 397.4277
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
397.4277
Monoisotopic mass
397.175004249
InChI
InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1
InChI Key
InChIKey=MYENGRJSPURSQB-HNNXBMFYSA-N
IUPAC Name
(2S)-2-{[4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-3-methylbutanoic acid
Traditional IUPAC Name
(2S)-2-{[4-(2-{2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-3-methylbutanoic acid
SMILES
[H][C@](NC(=O)C1=CC=C(CCC2=CNC3=C2C(=O)NC(N)=N3)C=C1)(C(C)C)C(O)=O
Độ hòa tan
3.21e-02 g/l
logP
1.43
logS
-4.1
pKa (strongest acidic)
3.4
pKa (Strongest Basic)
4.2
PSA
149.67 Å2
Refractivity
108.09 m3·mol-1
Polarizability
42.11 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
5
Physiological Charge
-1
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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