N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C22H24N6O3
PTK: 420.4644
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H24N6O3
Phân tử khối
420.4644
Monoisotopic mass
420.190988664
InChI
InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
InChI Key
InChIKey=FLXGQDHYCWXTAI-UHFFFAOYSA-N
IUPAC Name
4-N-methyl-4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Traditional IUPAC Name
4-N-methyl-4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILES
COC1=CC(NC2=NC(=CC=N2)N(C)C2=CC3=C(C=C2)C(C)=NN3)=CC(OC)=C1OC
Độ hòa tan
3.40e-02 g/l
logP
3.41
logS
-4.1
pKa (strongest acidic)
13.15
pKa (Strongest Basic)
5.06
PSA
97.42 Å2
Refractivity
118.85 m3·mol-1
Polarizability
43.78 Å3
Rotatable Bond Count
7
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
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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