1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[2-(pyridin-3-yl)ethyl]piperidin-4-amine

• ChemBase ID: 692355
• Molecular Formular: C17H23N5S
• Molecular Mass: 329.46302
• Monoisotopic Mass: 329.16741676
• SMILES: n1c(N2CCC(CC2)NCCc2cnccc2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCc1cccnc1
• InChI: InChI=1S/C17H23N5S/c1-23-17-20-10-5-16(21-17)22-11-6-15(7-12-22)19-9-4-14-3-2-8-18-13-14/h2-3,5,8,10,13,15,19H,4,6-7,9,11-12H2,1H3
• InChIKey: JCYPXLJSRUQIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[2-(pyridin-3-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[2-(pyridin-3-yl)ethyl]piperidin-4-amine
• Synonyms: 1-[2-(methylthio)pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0362734
• LogD (pH = 7.4): -0.013672056
• Log P: 2.49846
• Molar Refractivity: 97.5364 cm^3
• Polarizability: 36.899734 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -0.77
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6