4,6-dimethyl-1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 569967
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H23N5O/c1-14-5-4-6-18(9-14)19-22-12-17(13-23-19)11-21-7-8-25-16(3)10-15(2)24-20(25)26/h4-6,9-10,12-13,21H,7-8,11H2,1-3H3
• InChIKey: PERBPFYSHZBYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4,6-dimethyl-1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]pyrimidin-2-one
• Synonyms: 4,6-dimethyl-1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.081909694
• LogD (pH = 7.4): 1.6666433
• Log P: 2.6016462
• Molar Refractivity: 114.7247 cm^3
• Polarizability: 39.64885 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.36
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6