5-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}pyrimidin-2-amine

• ChemBase ID: 788029
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: c1(ncc(CN(CC2CN(CCc3c(C)cccc3)CCC2)C)cn1)N
• Canonical SMILES: CN(Cc1cnc(nc1)N)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H31N5/c1-17-6-3-4-8-20(17)9-11-26-10-5-7-18(16-26)14-25(2)15-19-12-23-21(22)24-13-19/h3-4,6,8,12-13,18H,5,7,9-11,14-16H2,1-2H3,(H2,22,23,24)
• InChIKey: UNFJXHPFZBSSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}pyrimidin-2-amine
• Synonyms: 5-{[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1931405
• LogD (pH = 7.4): 0.19950287
• Log P: 2.8965116
• Molar Refractivity: 110.4905 cm^3
• Polarizability: 41.721844 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -2.5
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 7