N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 844183
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H19N5O/c1-13-4-3-7-21-17(13)10-14(2)24-19(25)16-11-22-18(23-12-16)15-5-8-20-9-6-15/h3-9,11-12,14H,10H2,1-2H3,(H,24,25)
• InChIKey: KBIYWOJUJLEDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.249687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7977239
• LogD (pH = 7.4): 1.927869
• Log P: 1.9298208
• Molar Refractivity: 106.0445 cm^3
• Polarizability: 36.740005 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -1.21