3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)pyridin-2-amine

• ChemBase ID: 509303
• Molecular Formular: C15H23N5
• Molecular Mass: 273.37662
• Monoisotopic Mass: 273.19534576
• SMILES: c1(cn(nc1)C)CN(Cc1c(nccc1)N)CC(C)C
• Canonical SMILES: CC(CN(Cc1cccnc1N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H23N5/c1-12(2)8-20(10-13-7-18-19(3)9-13)11-14-5-4-6-17-15(14)16/h4-7,9,12H,8,10-11H2,1-3H3,(H2,16,17)
• InChIKey: IUAVUYXAXDVNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}pyridin-2-amine
• Synonyms: 3-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.61
• LOG S: -1.56
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.62906164
• LogD (pH = 7.4): 1.1802053
• Log P: 1.8591381
• Molar Refractivity: 94.7179 cm^3
• Polarizability: 31.304794 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1