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

• ChemBase ID: 817542
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: n1c(nccc1c1ccncc1)NCCCc1ncccc1
• Canonical SMILES: n1ccc(cc1)c1ccnc(n1)NCCCc1ccccn1
• InChI: InChI=1S/C17H17N5/c1-2-9-19-15(4-1)5-3-10-20-17-21-13-8-16(22-17)14-6-11-18-12-7-14/h1-2,4,6-9,11-13H,3,5,10H2,(H,20,21,22)
• InChIKey: LESHAWJPLUIWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.8573 cm^3
• Polarizability: 33.90487 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.793593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7825191
• LogD (pH = 7.4): 2.124054
• Log P: 2.1306493

供应商提供(Chembridge)

• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -2.16