N-ethyl-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 787794
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H23N7/c1-2-19-18-20-10-14(11-21-18)12-24-8-5-6-15(13-24)17-23-22-16-7-3-4-9-25(16)17/h3-4,7,9-11,15H,2,5-6,8,12-13H2,1H3,(H,19,20,21)
• InChIKey: LHHMANYTGMLNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6806563
• LogD (pH = 7.4): 0.091297686
• Log P: 0.87403065
• Molar Refractivity: 102.3309 cm^3
• Polarizability: 36.797195 Å^3
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -2.01
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 5