4-methyl-6-(4-{[2-(pyridin-2-ylsulfanyl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 583025
• Molecular Formular: C17H24N6S
• Molecular Mass: 344.47766
• Monoisotopic Mass: 344.1783158
• SMILES: n1c(N2CCC(CC2)NCCSc2ncccc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCSc1ccccn1
• InChI: InChI=1S/C17H24N6S/c1-13-12-15(22-17(18)21-13)23-9-5-14(6-10-23)19-8-11-24-16-4-2-3-7-20-16/h2-4,7,12,14,19H,5-6,8-11H2,1H3,(H2,18,21,22)
• InChIKey: ASAIAKXCKJWOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(4-{[2-(pyridin-2-ylsulfanyl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-(4-{[2-(pyridin-2-ylsulfanyl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-methyl-6-(4-{[2-(pyridin-2-ylthio)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022633
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0936208
• LogD (pH = 7.4): -0.8763852
• Log P: 1.924263
• Molar Refractivity: 102.0664 cm^3
• Polarizability: 38.021473 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -2.34
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 6