3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)pyridin-2-amine

• ChemBase ID: 609243
• Molecular Formular: C14H21N5
• Molecular Mass: 259.35004
• Monoisotopic Mass: 259.1796957
• SMILES: n1(nc(cc1C)C)CCN(Cc1c(nccc1)N)C
• Canonical SMILES: CN(Cc1cccnc1N)CCn1nc(cc1C)C
• InChI: InChI=1S/C14H21N5/c1-11-9-12(2)19(17-11)8-7-18(3)10-13-5-4-6-16-14(13)15/h4-6,9H,7-8,10H2,1-3H3,(H2,15,16)
• InChIKey: BKQDHPQAJNPMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amino}methyl)pyridin-2-amine
• Synonyms: 3-{[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.16417
• LogD (pH = 7.4): 0.57495815
• Log P: 1.0230142
• Molar Refractivity: 90.1913 cm^3
• Polarizability: 29.304712 Å^3
• Polar Surface Area: 59.97 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: 1.65
• LOG S: -1.49
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 5