N-ethyl-5-({3-[2-(2-methylphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 864045
• Molecular Formular: C23H27N5
• Molecular Mass: 373.49398
• Monoisotopic Mass: 373.22664589
• SMILES: N1(CC(c2cc(c3c(C)cccc3)ncc2)CC1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(C1)c1ccnc(c1)c1ccccc1C
• InChI: InChI=1S/C23H27N5/c1-3-24-23-26-13-18(14-27-23)15-28-11-9-20(16-28)19-8-10-25-22(12-19)21-7-5-4-6-17(21)2/h4-8,10,12-14,20H,3,9,11,15-16H2,1-2H3,(H,24,26,27)
• InChIKey: RGNVMGCWQBTHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-({3-[2-(2-methylphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-({3-[2-(2-methylphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine
• Synonyms: N-ethyl-5-({3-[2-(2-methylphenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77282536
• LogD (pH = 7.4): 2.5265646
• Log P: 3.7329032
• Molar Refractivity: 115.9095 cm^3
• Polarizability: 44.756966 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -4.21
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6