4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholine-2-carboxamide

• ChemBase ID: 432927
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: C1(C(=O)N)CN(Cc2cnc(nc2)NCCC)CCO1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCOC(C1)C(=O)N
• InChI: InChI=1S/C13H21N5O2/c1-2-3-15-13-16-6-10(7-17-13)8-18-4-5-20-11(9-18)12(14)19/h6-7,11H,2-5,8-9H2,1H3,(H2,14,19)(H,15,16,17)
• InChIKey: DLDBUXPDJWINGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholine-2-carboxamide
• IUPAC Traditional name: 4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholine-2-carboxamide
• Synonyms: 4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.935956
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8638573
• LogD (pH = 7.4): -0.32721642
• Log P: -0.31347674
• Molar Refractivity: 77.404 cm^3
• Polarizability: 28.980042 Å^3
• Polar Surface Area: 93.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.95
• LOG S: -1.74
• Polar Surface Area: 93.37 Å^2