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

• ChemBase ID: 392243
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: [nH]1c(=O)cc(nc1C)CCNC(Cc1cc(ccc1)C)C
• Canonical SMILES: CC(Cc1cccc(c1)C)NCCc1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C17H23N3O/c1-12-5-4-6-15(9-12)10-13(2)18-8-7-16-11-17(21)20-14(3)19-16/h4-6,9,11,13,18H,7-8,10H2,1-3H3,(H,19,20,21)
• InChIKey: YSHSWERBSJQJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.202681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2426755
• LogD (pH = 7.4): -0.52302206
• Log P: 1.1088015
• Molar Refractivity: 86.8376 cm^3
• Polarizability: 32.93089 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -2.48
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6