N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 559756
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H24N4O2/c1-3-25-13-19(7-5-8-19)12-22-18(24)16-11-21-17(23-14(16)2)15-6-4-9-20-10-15/h4,6,9-11H,3,5,7-8,12-13H2,1-2H3,(H,22,24)
• InChIKey: MGMBCXDCYJQNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6398422
• LogD (pH = 7.4): 1.6480529
• Log P: 1.6481591
• Molar Refractivity: 106.7587 cm^3
• Polarizability: 37.217175 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.23
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7