N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase ID: 327280
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(c(c(ncn1)C)C)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: Cc1ncnc(c1C)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C17H24N4/c1-12-13(2)19-11-20-16(12)21-15(9-17(3,4)5)14-7-6-8-18-10-14/h6-8,10-11,15H,9H2,1-5H3,(H,19,20,21)
• InChIKey: QETWWNRBLYMRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5,6-dimethylpyrimidin-4-amine
• Synonyms: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-5,6-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.67778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.66201
• LogD (pH = 7.4): 3.2260306
• Log P: 3.2392957
• Molar Refractivity: 87.8855 cm^3
• Polarizability: 32.95212 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -2.67
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5