3-methoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide

• ChemBase ID: 464423
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(ncc(c1C)C(NC(=O)CCOC)C)c1ccncc1
• Canonical SMILES: COCCC(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C16H20N4O2/c1-11(19-15(21)6-9-22-3)14-10-18-16(20-12(14)2)13-4-7-17-8-5-13/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,19,21)
• InChIKey: LCXVZQWDYSFRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• IUPAC Traditional name: 3-methoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• Synonyms: 3-methoxy-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7434725
• LogD (pH = 7.4): 0.74616456
• Log P: 0.746199
• Molar Refractivity: 94.0568 cm^3
• Polarizability: 32.62786 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -2.89
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5