Tìm theo
2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxam
Thuốc Gốc
Small Molecule
CTHH: C21H23Cl2N5O2S
PTK: 480.411
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H23Cl2N5O2S
Phân tử khối
480.411
Monoisotopic mass
479.094951109
InChI
InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)
InChI Key
InChIKey=WJUNQSYQHHIVFX-UHFFFAOYSA-N
IUPAC Name
2-amino-4-{2,4-dichloro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
Traditional IUPAC Name
2-amino-4-{2,4-dichloro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILES
CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C(OCCN2CCCC2)=C1
Độ hòa tan
2.49e-03 g/l
logP
4.21
logS
-5.3
pKa (strongest acidic)
13.9
pKa (Strongest Basic)
8.03
PSA
93.37 Å2
Refractivity
125.57 m3·mol-1
Polarizability
49.78 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB06969
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=25210273
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443440
ChemSpider
http://www.chemspider.com/Chemical-Structure.24629112.html
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