N-ethyl-5-[3-(phenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 360673
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(COc2ccccc2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)COc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-20-19-21-11-16(12-22-19)18(24)23-10-6-7-15(13-23)14-25-17-8-4-3-5-9-17/h3-5,8-9,11-12,15H,2,6-7,10,13-14H2,1H3,(H,20,21,22)
• InChIKey: HRDOVSCZJCQQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[3-(phenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[3-(phenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[3-(phenoxymethyl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0103812
• LogD (pH = 7.4): 2.0104675
• Log P: 2.0104687
• Molar Refractivity: 99.1859 cm^3
• Polarizability: 36.792873 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.96
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6