3-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase ID: 516082
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3cc(ccc3)C)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C22H31N5O/c1-3-23-22-24-14-19(15-25-22)16-27-11-9-18(10-12-27)7-8-21(28)26-20-6-4-5-17(2)13-20/h4-6,13-15,18H,3,7-12,16H2,1-2H3,(H,26,28)(H,23,24,25)
• InChIKey: YVIRDTKGANWZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• Synonyms: 3-(1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.515303
• LogD (pH = 7.4): 2.2894554
• Log P: 3.1535084
• Molar Refractivity: 117.0299 cm^3
• Polarizability: 43.288136 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -4.18
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8