N-benzyl-5-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}pyrimidin-2-amine

• ChemBase ID: 602720
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(ncc(CN(Cc2occc2)CC=C)cn1)NCc1ccccc1
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-2-10-24(16-19-9-6-11-25-19)15-18-13-22-20(23-14-18)21-12-17-7-4-3-5-8-17/h2-9,11,13-14H,1,10,12,15-16H2,(H,21,22,23)
• InChIKey: WHOMUXZMNBZNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}pyrimidin-2-amine
• Synonyms: 5-{[allyl(2-furylmethyl)amino]methyl}-N-benzylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0290115
• LogD (pH = 7.4): 3.2780485
• Log P: 3.3831391
• Molar Refractivity: 102.1836 cm^3
• Polarizability: 38.066494 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -3.62
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 9