N-ethyl-5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 397160
• Molecular Formular: C23H33N5
• Molecular Mass: 379.54162
• Monoisotopic Mass: 379.27359608
• SMILES: c1(ncc(CN2CCC3(CC(CN(C3)C)c3ccccc3)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H33N5/c1-3-24-22-25-14-19(15-26-22)16-28-11-9-23(10-12-28)13-21(17-27(2)18-23)20-7-5-4-6-8-20/h4-8,14-15,21H,3,9-13,16-18H2,1-2H3,(H,24,25,26)
• InChIKey: IGSKFHQVSTXWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-amine
• Synonyms: N-ethyl-5-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0685754
• LogD (pH = 7.4): -0.12461369
• Log P: 2.8347247
• Molar Refractivity: 118.2566 cm^3
• Polarizability: 44.75415 Å^3
• Polar Surface Area: 44.29 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: -3.62
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5