N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE
Thuốc Gốc
Small Molecule
CTHH: C26H23N5O
PTK: 421.4937
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
421.4937
Monoisotopic mass
421.190260383
InChI
InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)
InChI Key
InChIKey=KMBPJSHPAXOXBT-UHFFFAOYSA-N
IUPAC Name
3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine
Traditional IUPAC Name
3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine
SMILES
NC1=NC=CC=C1NCC1=C(OCC2=NC=CC=C2)C=CC(=C1)C1=CC2=C(C=CN2)C=C1
Độ hòa tan
8.65e-04 g/l
logP
3.89
logS
-5.7
pKa (strongest acidic)
16.3
pKa (Strongest Basic)
7.1
PSA
88.85 Å2
Refractivity
128.34 m3·mol-1
Polarizability
47.19 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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