N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-propylpyridine-4-carboxamide

• ChemBase ID: 315221
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c1-2-3-15-10-14(4-5-19-15)18(24)20-12-16-11-17(22-13-21-16)23-6-8-25-9-7-23/h4-5,10-11,13H,2-3,6-9,12H2,1H3,(H,20,24)
• InChIKey: ZVHSYWCBIZBVFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-propylpyridine-4-carboxamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-propylpyridine-4-carboxamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-propylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08334
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4378107
• LogD (pH = 7.4): 1.4723486
• Log P: 1.4728
• Molar Refractivity: 96.2669 cm^3
• Polarizability: 35.838444 Å^3
• Polar Surface Area: 80.24 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: 0.6
• LOG S: -2.2
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6