2,5,6-trimethyl-N-[3-(pyridin-3-yl)propyl]pyrimidin-4-amine

• ChemBase ID: 461239
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: n1c(c(c(nc1C)C)C)NCCCc1cnccc1
• Canonical SMILES: Cc1nc(NCCCc2cccnc2)c(c(n1)C)C
• InChI: InChI=1S/C15H20N4/c1-11-12(2)18-13(3)19-15(11)17-9-5-7-14-6-4-8-16-10-14/h4,6,8,10H,5,7,9H2,1-3H3,(H,17,18,19)
• InChIKey: ZTNSMGUVIPOJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-N-[3-(pyridin-3-yl)propyl]pyrimidin-4-amine
• IUPAC Traditional name: 2,5,6-trimethyl-N-[3-(pyridin-3-yl)propyl]pyrimidin-4-amine
• Synonyms: 2,5,6-trimethyl-N-(3-pyridin-3-ylpropyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96408254
• LogD (pH = 7.4): 2.501094
• Log P: 2.624858
• Molar Refractivity: 79.2984 cm^3
• Polarizability: 29.112392 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -2.09
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5