1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase ID: 328899
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(ncc(cn1)CNCCN1CC(C(=O)N)CCC1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H27N5O/c1-15-4-2-5-17(10-15)20-23-12-16(13-24-20)11-22-7-9-25-8-3-6-18(14-25)19(21)26/h2,4-5,10,12-13,18,22H,3,6-9,11,14H2,1H3,(H2,21,26)
• InChIKey: FBVHYSGDYFVRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.130383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3867532
• LogD (pH = 7.4): 0.34258333
• Log P: 1.83479
• Molar Refractivity: 114.4918 cm^3
• Polarizability: 40.69307 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -3.28
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7