[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA
Thuốc Gốc
Small Molecule
CTHH: C21H18N4O2
PTK: 358.3932
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
358.3932
Monoisotopic mass
358.14297584
InChI
InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
InChI Key
InChIKey=SRPOHNDQBDHONJ-UHFFFAOYSA-N
IUPAC Name
{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea
Traditional IUPAC Name
[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methylurea
SMILES
NC(=O)NCC1=CC(=CC=C1)C1=C(O)C(=CC=C1)C1=CC2=C(N1)C=CN=C2
Độ hòa tan
5.60e-03 g/l
logP
2.16
logS
-4.8
pKa (strongest acidic)
9.42
pKa (Strongest Basic)
8.22
PSA
104.03 Å2
Refractivity
103.71 m3·mol-1
Polarizability
38.95 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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