N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]pyridin-3-amine

• ChemBase ID: 579652
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1(c(nn(c1)CC=C)C)CNCCNc1cnccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCNc1cccnc1)C
• InChI: InChI=1S/C15H21N5/c1-3-9-20-12-14(13(2)19-20)10-17-7-8-18-15-5-4-6-16-11-15/h3-6,11-12,17-18H,1,7-10H2,2H3
• InChIKey: SPWCBGNRMZEWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]pyridin-3-amine
• IUPAC Traditional name: N-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]pyridin-3-amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3050926
• LogD (pH = 7.4): -0.46955425
• Log P: 0.87890124
• Molar Refractivity: 94.0895 cm^3
• Polarizability: 31.068977 Å^3
• Polar Surface Area: 54.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -1.66
• Polar Surface Area: 54.77 Å^2
• Rotatable Bonds: 8