{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(pyridin-3-ylmethyl)amine

• ChemBase ID: 527139
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: n1c(ncc(c1C)C(NCc1cnccc1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NCc1cccnc1
• InChI: InChI=1S/C18H19N5/c1-13(21-11-15-4-3-7-20-10-15)17-12-22-18(23-14(17)2)16-5-8-19-9-6-16/h3-10,12-13,21H,11H2,1-2H3
• InChIKey: HKKWYGHIDICDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}(pyridin-3-ylmethyl)amine
• Synonyms: 1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7759559
• LogD (pH = 7.4): 0.98306274
• Log P: 1.7916164
• Molar Refractivity: 100.6905 cm^3
• Polarizability: 35.448296 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.05
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5