N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C18H15ClN4O4S
PTK: 418.854
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
418.854
Monoisotopic mass
418.050253385
InChI
InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)
InChI Key
InChIKey=QTFCKBFCXDAZIU-UHFFFAOYSA-N
IUPAC Name
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine
Traditional IUPAC Name
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine
SMILES
CS(=O)(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1
Độ hòa tan
2.22e-02 g/l
logP
3.27
logS
-4.3
pKa (strongest acidic)
12.3
pKa (Strongest Basic)
5.03
PSA
102.44 Å2
Refractivity
104.53 m3·mol-1
Polarizability
39.59 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
8
H Bond Donor Count
2
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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