4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
Thuốc Gốc
Small Molecule
CTHH: C22H26ClN7
PTK: 423.942
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
423.942
Monoisotopic mass
423.193821574
InChI
InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
InChI Key
InChIKey=RHOOHUMOHVIXEF-UHFFFAOYSA-N
IUPAC Name
4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
Traditional IUPAC Name
4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
SMILES
CC1=C(Cl)C=C(NC2=NC(=CC=N2)C2=CC(=NC=C2)N2CCN(CCN)CC2)C=C1
Độ hòa tan
4.47e-02 g/l
logP
3.85
logS
-4
pKa (strongest acidic)
13.29
pKa (Strongest Basic)
9.38
PSA
83.2 Å2
Refractivity
122.35 m3·mol-1
Polarizability
46.71 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
1
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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