N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C17H22N4O2S
PTK: 346.447
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
346.447
Monoisotopic mass
346.146346658
InChI
InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
InChI Key
InChIKey=OYOUIHFZUAKCEF-LLVKDONJSA-N
IUPAC Name
2-{[(2R)-butan-2-yl]amino}-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
Traditional IUPAC Name
2-[(2R)-butan-2-ylamino]-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
SMILES
[H][C@@](C)(CC)NC1=NC=C(S1)C(=O)NC1=C(C)C=CC(=C1)C(=O)NC
Độ hòa tan
5.82e-03 g/l
logP
2.9
logS
-4.8
pKa (strongest acidic)
9.97
pKa (Strongest Basic)
2.02
PSA
83.12 Å2
Refractivity
98.96 m3·mol-1
Polarizability
38.53 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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