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

• ChemBase ID: 481842
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(c(c(cn1)C)O)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ncc(c(c1C)O)C)C
• InChI: InChI=1S/C16H22N4O/c1-5-6-20-10-14(13(4)19-20)8-17-9-15-12(3)16(21)11(2)7-18-15/h5,7,10,17H,1,6,8-9H2,2-4H3,(H,18,21)
• InChIKey: FLNVYYAOSWRLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyridin-4-ol
• IUPAC Traditional name: 3,5-dimethyl-2-[({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)methyl]pyridin-4-ol
• Synonyms: 2-({[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.796037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5286264
• LogD (pH = 7.4): 1.954619
• Log P: 2.1336248
• Molar Refractivity: 95.9604 cm^3
• Polarizability: 32.21237 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -1.49
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6