N-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase ID: 466386
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: n1c(N2CCN(Cc3ncccc3C)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H24N6/c1-3-18-16-6-8-20-17(21-16)23-11-9-22(10-12-23)13-15-14(2)5-4-7-19-15/h4-8H,3,9-13H2,1-2H3,(H,18,20,21)
• InChIKey: DJPOCIYDTDQYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine
• Synonyms: N-ethyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.57474566
• LogD (pH = 7.4): 2.1382241
• Log P: 2.2094226
• Molar Refractivity: 95.3776 cm^3
• Polarizability: 34.95952 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -0.79
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5