N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}quinoline-3-carboxamide

• ChemBase ID: 518138
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H19N5O2/c25-19(15-9-14-3-1-2-4-17(14)20-11-15)21-12-16-10-18(23-13-22-16)24-5-7-26-8-6-24/h1-4,9-11,13H,5-8,12H2,(H,21,25)
• InChIKey: GYPLEPLYWYOHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}quinoline-3-carboxamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}quinoline-3-carboxamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067961
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5453085
• LogD (pH = 7.4): 1.5713114
• Log P: 1.5716524
• Molar Refractivity: 98.5257 cm^3
• Polarizability: 37.88314 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -2.28
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4