Tìm theo
LY249543
Thuốc Gốc
Small Molecule
CTHH: C21H25N5O6
PTK: 443.4531
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H25N5O6
Phân tử khối
443.4531
Monoisotopic mass
443.180483557
InChI
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m1/s1
InChI Key
InChIKey=ZUQBAQVRAURMCL-IUODEOHRSA-N
IUPAC Name
(2R)-2-[(4-{2-[(6R)-2-amino-4-hydroxy-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid
Traditional IUPAC Name
(2R)-2-[(4-{2-[(6R)-2-amino-4-hydroxy-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid
SMILES
NC1=NC(O)=C2C[C@@H](CCC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNC2=N1
Độ hòa tan
8.34e-02 g/l
logP
1.44
logS
-3.7
pKa (strongest acidic)
3.47
pKa (Strongest Basic)
2.83
PSA
187.76 Å2
Refractivity
117.19 m3·mol-1
Polarizability
45.66 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
10
H Bond Donor Count
6
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Ghose Filter
true
MDDR-Like Rule
true
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