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

• ChemBase ID: 862642
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: n1c(ncc(c1C)C(NC(=O)CCc1sccc1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CCc1cccs1
• InChI: InChI=1S/C19H20N4OS/c1-13(22-18(24)6-5-16-4-3-11-25-16)17-12-21-19(23-14(17)2)15-7-9-20-10-8-15/h3-4,7-13H,5-6H2,1-2H3,(H,22,24)
• InChIKey: CKUKEHKIWUWPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.039488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9197156
• LogD (pH = 7.4): 2.922408
• Log P: 2.9224424
• Molar Refractivity: 109.2708 cm^3
• Polarizability: 38.33644 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -4.91
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6