3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)pyridin-2-amine

• ChemBase ID: 571296
• Molecular Formular: C15H23N5
• Molecular Mass: 273.37662
• Monoisotopic Mass: 273.19534576
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1c(nccc1)N)C)C
• Canonical SMILES: CN(Cc1cccnc1N)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H23N5/c1-11-14(12(2)19-18-11)7-5-9-20(3)10-13-6-4-8-17-15(13)16/h4,6,8H,5,7,9-10H2,1-3H3,(H2,16,17)(H,18,19)
• InChIKey: ULIYEJPIULYGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)pyridin-2-amine
• Synonyms: 3-{[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3972023
• LogD (pH = 7.4): 0.39485464
• Log P: 1.5553203
• Molar Refractivity: 84.8549 cm^3
• Polarizability: 31.150282 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -1.95
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6