N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase ID: 738269
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(nc(cc(n1)C)NCC1N(CCC1)CC)c1cnccc1
• Canonical SMILES: CCN1CCCC1CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H23N5/c1-3-22-9-5-7-15(22)12-19-16-10-13(2)20-17(21-16)14-6-4-8-18-11-14/h4,6,8,10-11,15H,3,5,7,9,12H2,1-2H3,(H,19,20,21)
• InChIKey: GJJYKZJVWNBSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.869314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3874904
• LogD (pH = 7.4): 0.5516913
• Log P: 2.3344464
• Molar Refractivity: 101.0542 cm^3
• Polarizability: 34.521366 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -3.03
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5