N-(2-methoxyphenyl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanamide

• ChemBase ID: 500067
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(ncc(cn1)CNCCC(=O)Nc1c(OC)cccc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccccc1NC(=O)CCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H24N4O2/c1-16-6-5-7-18(12-16)22-24-14-17(15-25-22)13-23-11-10-21(27)26-19-8-3-4-9-20(19)28-2/h3-9,12,14-15,23H,10-11,13H2,1-2H3,(H,26,27)
• InChIKey: VYKFNODWWOGGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanamide
• Synonyms: N-(2-methoxyphenyl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6752438
• LogD (pH = 7.4): 2.4129214
• Log P: 3.4309266
• Molar Refractivity: 121.9471 cm^3
• Polarizability: 42.788643 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -4.03
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8