1-(6-methoxypyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 376791
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(N2CCC(C(=O)NCc3ncccc3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-24-16-10-15(20-12-21-16)22-8-5-13(6-9-22)17(23)19-11-14-4-2-3-7-18-14/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,19,23)
• InChIKey: DWIJIXVJLUZJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-methoxypyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(6-methoxypyrimidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569771
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1787515
• LogD (pH = 7.4): 1.2659454
• Log P: 1.2671398
• Molar Refractivity: 91.2754 cm^3
• Polarizability: 34.276894 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -1.02
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5