1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
Thuốc Gốc
Small Molecule
CTHH: C19H18N4O3S
PTK: 382.436
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
382.436
Monoisotopic mass
382.109961152
InChI
InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1
InChI Key
InChIKey=FSRLCMRWYUJTNT-UONOGXRCSA-N
IUPAC Name
3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea
Traditional IUPAC Name
3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea
SMILES
[H][C@]1(C[C@]1([H])C1=C(OC)C=CC(C(C)=O)=C1O)NC(=S)NC1=NC=C(C=C1)C#N
Độ hòa tan
1.32e-02 g/l
logP
2.93
logS
-4.5
pKa (strongest acidic)
9.81
pKa (Strongest Basic)
-0.85
PSA
107.27 Å2
Refractivity
106.99 m3·mol-1
Polarizability
38.65 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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