Tìm theo
6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C25H31N5O
PTK: 417.5465
6-ethyl-5-[(2s)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine is a solid. This compound belongs to the phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. This substance targets the protein renin.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H31N5O
Phân tử khối
417.5465
Monoisotopic mass
417.252860639
InChI
InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1
InChI Key
InChIKey=UOYVKYJWAXJTTE-NRFANRHFSA-N
IUPAC Name
6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
Traditional IUPAC Name
6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-3,4-dihydro-2H-quinolin-7-yl]pyrimidine-2,4-diamine
SMILES
[H][C@]1(CCC2=CC=C(C=C2N1CCCOC)C1=C(N)N=C(N)N=C1CC)C1=CC=CC=C1
Độ hòa tan
1.89e-02 g/l
logP
4.53
logS
-4.3
pKa (strongest acidic)
17.24
pKa (Strongest Basic)
7.77
PSA
90.29 Å2
Refractivity
129.27 m3·mol-1
Polarizability
47.98 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
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08099
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=11963546
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444570
ChemSpider
http://www.chemspider.com/Chemical-Structure.10137715.html
... loading
... loading