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

• ChemBase ID: 549744
• Molecular Formular: C15H16N6
• Molecular Mass: 280.32774
• Monoisotopic Mass: 280.14364454
• SMILES: n1c(nccc1c1ncccc1)NCCCn1cncc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCCn1cncc1
• InChI: InChI=1S/C15H16N6/c1-2-6-17-13(4-1)14-5-8-19-15(20-14)18-7-3-10-21-11-9-16-12-21/h1-2,4-6,8-9,11-12H,3,7,10H2,(H,18,19,20)
• InChIKey: ZTWRMQJUIBFMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83424205
• LogD (pH = 7.4): 1.3007447
• Log P: 1.3694398
• Molar Refractivity: 81.9033 cm^3
• Polarizability: 31.596169 Å^3
• Polar Surface Area: 68.52 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: 0.73
• LOG S: -2.75
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6