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

• ChemBase ID: 706421
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(ncc(cn1)CN(CCc1ccncc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)N1CCCC1)CCc1ccncc1
• InChI: InChI=1S/C17H23N5/c1-21(11-6-15-4-7-18-8-5-15)14-16-12-19-17(20-13-16)22-9-2-3-10-22/h4-5,7-8,12-13H,2-3,6,9-11,14H2,1H3
• InChIKey: FOTCNLYWWZPEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.962334
• LogD (pH = 7.4): 0.9715292
• Log P: 1.9792215
• Molar Refractivity: 90.3913 cm^3
• Polarizability: 33.824528 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -0.67
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6