6-[({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]pyrimidin-4-ol

• ChemBase ID: 676439
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1c(cc(nc1)CNCc1cc(c(cc1)OCC=C)CC=C)O
• Canonical SMILES: C=CCc1cc(CNCc2ncnc(c2)O)ccc1OCC=C
• InChI: InChI=1S/C18H21N3O2/c1-3-5-15-9-14(6-7-17(15)23-8-4-2)11-19-12-16-10-18(22)21-13-20-16/h3-4,6-7,9-10,13,19H,1-2,5,8,11-12H2,(H,20,21,22)
• InChIKey: WRPDJJHHVBSFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[({[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]pyrimidin-4-ol
• Synonyms: 6-({[3-allyl-4-(allyloxy)benzyl]amino}methyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7899514
• LogD (pH = 7.4): 3.2053888
• Log P: 3.377071
• Molar Refractivity: 92.2683 cm^3
• Polarizability: 35.186146 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -2.68
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 9