N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C20H18N4OS
PTK: 362.448
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H18N4OS
Phân tử khối
362.448
Monoisotopic mass
362.120131908
InChI
InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1
InChI Key
InChIKey=TWYNGDRSMHRPSY-MRXNPFEDSA-N
IUPAC Name
N-[(1S)-2-amino-1-phenylethyl]-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
Traditional IUPAC Name
N-[(1S)-2-amino-1-phenylethyl]-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
SMILES
[H][C@](CN)(NC(=O)C1=CC=C(S1)C1=C2C=CNC2=NC=C1)C1=CC=CC=C1
Độ hòa tan
3.25e-03 g/l
logP
2.84
logS
-5
pKa (strongest acidic)
13.79
pKa (Strongest Basic)
8.74
PSA
83.8 Å2
Refractivity
102.96 m3·mol-1
Polarizability
39.09 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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