2-amino-6-(2-methylpropyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide

• ChemBase ID: 561722
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(N2CCOCC2)c(CNC(=O)c2nc(nc(c2)CC(C)C)N)cccn1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCc1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)10-15-11-16(24-19(20)23-15)18(26)22-12-14-4-3-5-21-17(14)25-6-8-27-9-7-25/h3-5,11,13H,6-10,12H2,1-2H3,(H,22,26)(H2,20,23,24)
• InChIKey: YHGRHARJVFDJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-methylpropyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-(2-methylpropyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-isobutyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0688505
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2478154
• LogD (pH = 7.4): 1.8920668
• Log P: 1.9140576
• Molar Refractivity: 105.6121 cm^3
• Polarizability: 38.83566 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -3.38
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6