2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE
Thuốc Gốc
Small Molecule
CTHH: C13H15N5O2S2
PTK: 337.421
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
337.421
Monoisotopic mass
337.066716129
InChI
InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
InChI Key
InChIKey=RKWXKADYTDWZIJ-VIFPVBQESA-N
IUPAC Name
(2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide
Traditional IUPAC Name
(2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide
SMILES
[H][C@@](CC1=CC=CC=C1)(NC(=O)NC1=NN=C(S)S1)C(=O)NC
Độ hòa tan
1.48e-02 g/l
logP
1.46
logS
-4.4
pKa (strongest acidic)
6.76
pKa (Strongest Basic)
-1.4
PSA
96.01 Å2
Refractivity
88.7 m3·mol-1
Polarizability
33.83 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
-1
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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