methyl[3-(1H-pyrazol-1-yl)propyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase ID: 404371
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(ncc(cn1)CN(CCCn1nccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccn1)CCCn1cccn1
• InChI: InChI=1S/C17H20N6/c1-22(9-5-11-23-10-4-8-21-23)14-15-12-19-17(20-13-15)16-6-2-3-7-18-16/h2-4,6-8,10,12-13H,5,9,11,14H2,1H3
• InChIKey: PAFFNYFATUBICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(1H-pyrazol-1-yl)propyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC Traditional name: methyl[3-(pyrazol-1-yl)propyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• Synonyms: N-methyl-3-(1H-pyrazol-1-yl)-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9514132
• LogD (pH = 7.4): 0.83895963
• Log P: 1.693899
• Molar Refractivity: 112.005 cm^3
• Polarizability: 34.98753 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -1.7
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 7