N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMID
Thuốc Gốc
Small Molecule
CTHH: C19H19Cl2N5OS
PTK: 436.358
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
436.358
Monoisotopic mass
435.068736359
InChI
InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
InChI Key
InChIKey=HHOVRZGUSBMKKU-ZDUSSCGKSA-N
IUPAC Name
N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
Traditional IUPAC Name
N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILES
[H][C@@](CN)(CC1=C(Cl)C=C(Cl)C=C1)NC(=O)C1=CC=C(S1)C1=CC=NC(NC)=N1
Độ hòa tan
1.29e-03 g/l
logP
3.7
logS
-5.5
pKa (strongest acidic)
14.17
pKa (Strongest Basic)
9.02
PSA
92.93 Å2
Refractivity
114.87 m3·mol-1
Polarizability
44.87 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
3
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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