6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine

• ChemBase ID: 5727
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: n1c(N)c(c(CC)nc1N)c1ccc2c(c1)N([C@H](c1ccccc1)CC2)CCCOC
• Canonical SMILES: COCCCN1c2cc(ccc2CC[C@H]1c1ccccc1)c1c(N)nc(nc1CC)N
• 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
• InChIKey: UOYVKYJWAXJTTE-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-3,4-dihydro-2H-quinolin-7-yl]pyrimidine-2,4-diamine
• Synonyms: 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE

Database IDs

• PubChem SID: 160969154; 99444570
• PubChem CID: 11963546

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.242174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7493362
• LogD (pH = 7.4): 4.019632
• Log P: 4.5339837
• Molar Refractivity: 129.2681 cm^3
• Polarizability: 48.900387 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.56
• LOG S: -4.34
• Solubility (Water): 1.89e-02 g/l

DETAILS

DrugBank - DB08099

Drug information: experimental