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

• ChemBase ID: 552726
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1c(nccc1c1ncccc1)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C16H21N5/c1-2-21-11-5-6-13(21)12-19-16-18-10-8-15(20-16)14-7-3-4-9-17-14/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,18,19,20)
• InChIKey: FFEWNIRSKWXAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95361096
• LogD (pH = 7.4): 0.6451556
• Log P: 2.24357
• Molar Refractivity: 85.0763 cm^3
• Polarizability: 33.45613 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: 1.6
• LOG S: -1.96
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5