4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM
Thuốc Gốc
Small Molecule
CTHH: C19H24N7O2
PTK: 382.4396
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H24N7O2
Phân tử khối
382.4396
Monoisotopic mass
382.199148047
InChI
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1
InChI Key
InChIKey=LOLPPWBBNUVNQZ-UHFFFAOYSA-O
IUPAC Name
4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-1,3-benzodiazol-6-yl)methyl]morpholin-4-ium
Traditional IUPAC Name
4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-3H-1,3-benzodiazol-5-yl)methyl]morpholin-4-ium
SMILES
O=C(NC1CC1)NC1=CNN=C1C1=NC2=CC=C(C[NH+]3CCOCC3)C=C2N1
Độ hòa tan
1.11e-02 g/l
logP
1.29
logS
-4.6
pKa (strongest acidic)
9.82
pKa (Strongest Basic)
6.91
PSA
112.16 Å2
Refractivity
127.67 m3·mol-1
Polarizability
41.54 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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