N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 770451
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: n1c(N2CCC(NCc3n[nH]c(c3)COC)CC2)ccnc1SC
• Canonical SMILES: COCc1[nH]nc(c1)CNC1CCN(CC1)c1ccnc(n1)SC
• InChI: InChI=1S/C16H24N6OS/c1-23-11-14-9-13(20-21-14)10-18-12-4-7-22(8-5-12)15-3-6-17-16(19-15)24-2/h3,6,9,12,18H,4-5,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: QGGFJBHTVSVYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7842
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4110843
• LogD (pH = 7.4): 0.6013904
• Log P: 1.6089051
• Molar Refractivity: 99.5481 cm^3
• Polarizability: 37.21883 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -1.58
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7