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

• ChemBase ID: 519582
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(C(=O)NC(Cc2ncccc2C)C)c(nc(nc1)C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C16H20N4O/c1-10-6-5-7-17-15(10)8-11(2)19-16(21)14-9-18-13(4)20-12(14)3/h5-7,9,11H,8H2,1-4H3,(H,19,21)
• InChIKey: GMDBTSCJDXWSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7177925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3905736
• LogD (pH = 7.4): 1.5190461
• Log P: 1.5209762
• Molar Refractivity: 82.0062 cm^3
• Polarizability: 30.888622 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -4.08
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4