N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 789388
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: n1c(nccc1c1cnccc1)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N6/c1-2-16-19-10-12-23(16)11-4-8-20-17-21-9-6-15(22-17)14-5-3-7-18-13-14/h3,5-7,9-10,12-13H,2,4,8,11H2,1H3,(H,20,21,22)
• InChIKey: DDWDUWYBABPZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.705322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7858734
• LogD (pH = 7.4): 1.6088177
• Log P: 1.8071901
• Molar Refractivity: 91.3429 cm^3
• Polarizability: 35.20073 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -3.84
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7