1-[2-({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 739084
• Molecular Formular: C19H24ClN3O3
• Molecular Mass: 377.86516
• Monoisotopic Mass: 377.15061932
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1cc(c(c(c1)OC)OCC=C)Cl
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H24ClN3O3/c1-5-8-26-18-16(20)10-15(11-17(18)25-4)12-21-6-7-23-14(3)9-13(2)22-19(23)24/h5,9-11,21H,1,6-8,12H2,2-4H3
• InChIKey: UNOOMXYKWGXDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-[2-({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-(2-{[4-(allyloxy)-3-chloro-5-methoxybenzyl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46194944
• LogD (pH = 7.4): 1.1719191
• Log P: 2.4154391
• Molar Refractivity: 104.502 cm^3
• Polarizability: 39.769997 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.29
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 9