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

• ChemBase ID: 409101
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1nccc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H23N5/c1-3-13-25-15-18(16(2)24-25)14-21-11-10-20-22-12-9-19(23-20)17-7-5-4-6-8-17/h3-9,12,15,21H,1,10-11,13-14H2,2H3
• InChIKey: KXIVNYOULKVYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(4-phenylpyrimidin-2-yl)ethyl]amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(4-phenylpyrimidin-2-yl)ethyl]amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(4-phenylpyrimidin-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23001416
• LogD (pH = 7.4): 1.8427621
• Log P: 3.2721217
• Molar Refractivity: 112.2148 cm^3
• Polarizability: 39.96772 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -2.64
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 8