4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
Thuốc Gốc
Small Molecule
CTHH: C19H14ClN7
PTK: 375.814
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
375.814
Monoisotopic mass
375.09992119
InChI
InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)
InChI Key
InChIKey=SOKOHDQTKSROQZ-UHFFFAOYSA-N
IUPAC Name
4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile
Traditional IUPAC Name
4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile
SMILES
NC1=NC(CC2=C3C=CNC3=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1
Độ hòa tan
1.37e-02 g/l
logP
4.42
logS
-4.4
pKa (strongest acidic)
12.39
pKa (Strongest Basic)
5.08
PSA
116.3 Å2
Refractivity
106.56 m3·mol-1
Polarizability
37.74 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
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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