N-ethyl-4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidine-1-carboxamide

• ChemBase ID: 838064
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(N1CCC(NCc2cnc(nc2)c2cc(ccc2)C)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H27N5O/c1-3-21-20(26)25-9-7-18(8-10-25)22-12-16-13-23-19(24-14-16)17-6-4-5-15(2)11-17/h4-6,11,13-14,18,22H,3,7-10,12H2,1-2H3,(H,21,26)
• InChIKey: RMNDCFRRWVNOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidine-1-carboxamide
• Synonyms: N-ethyl-4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0732067
• LogD (pH = 7.4): 0.4131827
• Log P: 2.0840135
• Molar Refractivity: 114.4669 cm^3
• Polarizability: 40.296043 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.11
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5